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#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section B. It has been peer reviewed under the auspices  #
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# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
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data_global
_journal_data_validation_number     ?
_journal_date_recd_electronic     2001-06-01
_journal_date_accepted     2001-07-21
_journal_name_full     'Acta Crystallographica, Section B'
_journal_year     2001
_journal_volume     57
_journal_issue      3
_journal_page_first     673
_journal_page_last     679
_journal_paper_category     FA
_publ_contact_author_name     'Robert E. Dinnebier'
_publ_contact_author_address
;  Max Plank Institute for Solid State research
  Heisenbergstrasse 1
  D-70569 Stuttgart
  GERMANY
;
_publ_contact_author_email     'r.dinnebier@fkf.mpg.de'
_publ_contact_author_fax     '49 (0) 711 689 1077'
_publ_contact_author_phone     '49 (0) 711 689 1503'
_publ_section_title
; Disordered crystal stucture of pentamethylcyclopentadienylsodium as seen by
high resolution X-ray powder diffraction
;
_publ_section_title_footnote
; Dedicated to Prof. Guido Sodano, Professor of Organic Chemistry at the
  University of Salerno. His example as scientist and teacher lives beyond
  his death.
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Tedesco, Consiglia'
; ?
;
; Dipartimento di Chimica
  Universitá di Salerno
  via S. Allende
  I-84081 Baronissi
  Italy
;
    'Dinnebier, Robert E.'
; Present address: Max Plank Institute for Solid State Research
  Heisenbergstrasse 1
  D-70569 Stuttgart
  Germany
;
; Lehrstuhl für Kristallographie
  Universität Bayreuth
  D-95440 Bayreuth
  Germany
;
    'Olbrich, Falk'
; ?
;
; Institut für Anorganische Chemie
  Universität Hamburg
  D-20146 Hamburg
  Germany
;
    'van Smaalen, Sander'
; ?
;
; Lehrstuhl für Kristallographie
  Universität Bayreuth
  D-95440 Bayreuth
  Germany
;
_publ_section_synopsis
; The crystal structure of pentamethylcyclopentadienylsodium
(NaCp^*) has been determined from high resolution X-ray powder diffraction.
The crystal structure consists of polymeric multidecker
chains along the crystallographic $a$-axis. The pentamethylcyclopentadienyl
anions are coplanar with each other and show twofold rotational disorder.
;
data_I
_chemical_name_systematic
; pentamethylcyclopentadienylsodium
;
_chemical_name_common     ?
_chemical_formula_moiety     ?
_chemical_formula_sum     'Na C10 H15'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_weight     158.22
_chemical_melting_point     ?
_symmetry_cell_setting     'orthorhombic'
_symmetry_space_group_name_H-M     'Cmcm'
_symmetry_space_group_name_Hall     ?
loop_
    _symmetry_equiv_pos_site_id
    _symmetry_equiv_pos_as_xyz
    1 +x,+y,+z
    2 -x,+y,+z
    3 +x,-y,+z+1/2
    4 -x,-y,+z+1/2
    5 -x,-y,-z
    6 +x,-y,-z
    7 -x,+y,-z+1/2
    8 +x,+y,-z+1/2
    9 +x+1/2,+y+1/2,+z
    10 -x+1/2,+y+1/2,+z
    11 +x+1/2,-y+1/2,+z+1/2
    12 -x+1/2,-y+1/2,+z+1/2
    13 -x+1/2,-y+1/2,-z
    14 +x+1/2,-y+1/2,-z
    15 -x+1/2,+y+1/2,-z+1/2
    16 +x+1/2,+y+1/2,-z+1/2
_cell_length_a     4.61030(3)
_cell_length_b     16.4621(3)
_cell_length_c     14.6751(2)
_cell_angle_alpha     90.0
_cell_angle_beta     90.0
_cell_angle_gamma     90.0
_cell_volume     1113.77(4)
_cell_formula_units_Z     4
_cell_measurement_temperature     298
_cell_special_details
; ?
;
_exptl_absorpt_coefficient_mu     ?
_exptl_absorpt_correction_type     ?
_exptl_absorpt_process_details     ?
_exptl_absorpt_correction_T_min     ?
_exptl_absorpt_correction_T_max     ?
_exptl_special_details
; ?
;
_diffrn_ambient_temperature     295
_diffrn_radiation_type     ?
_diffrn_radiation_wavelength      .491213(2)
_diffrn_radiation_monochromator     'Si 111'
_diffrn_measurement_device_type     ?
_refine_special_details
; ?
;
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     ?
_refine_ls_goodness_of_fit_all     .41
_refine_ls_restrained_S_all     ?
_refine_ls_restrained_S_obs     ?
_refine_ls_number_parameters     9
_refine_ls_number_restraints     ?
_refine_ls_number_constraints     ?
_refine_ls_hydrogen_treatment     ?
_refine_ls_weighting_scheme     ?
_refine_ls_weighting_details     ?
_refine_ls_shift/su_max     ?
_refine_ls_shift/su_mean     ?
_refine_ls_extinction_method     ?
_refine_ls_extinction_coef     ?
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    Na 'sodium' ? ? ?
    C 'carbon' ? ? ?
    H 'hydorgen' ? ? ?
_computing_data_collection     ?
_computing_cell_refinement     'GSAS'
_computing_data_reduction     ?
_computing_structure_solution     ?
_computing_structure_refinement     'GSAS'
_computing_molecular_graphics     ?
_computing_publication_material     ?
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_thermal_displace_type
    _atom_site_occupancy
    NA1 .5 .1422(2)   .25 .10021 Uani 1.0
    C1 .0 .07422(10) .23026(12) .0428(12) Uiso .5
    C2 .0 .10664(14) .31979(7) .0428(12) Uiso .5
    C3 .0 .19256(14) .31287(8) .0428(12) Uiso .5
    C4 .0 .21325(11) .21907(12) .0428(12) Uiso .5
    C5 .0 .14011(15) .168011(9) .0428(12) Uiso .5
    C6 .0 -.01446(12) .2057(3)   .1775(16) Uiso .75
    C7 .0 .0584(2)   .40680(15) .1775(16) Uiso .75
    C8 .0 .2514(2)   .39126(18) .1775(16) Uiso .75
    C9 .0 .29789(14) .1805(3)   .1775(16) Uiso .75
    C10 .0 .1336(3)   .06579(2)  .1775(16) Uiso .75
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_23
    NA1 .0184(19) .0 .0 .168(4) .114(4) .0
_geom_special_details     ?
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_1
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    ? ? ? ? ? ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_2
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    ? ? ? ? ? ? ? ?
