Structural characterization of the columnar alkali metal cyclopentadienide [K{C5H2(SiMe3)3-1,2,4}]∞†
Harvey, Melanie J.; Hanusa, Timothy P.; Pink, Maren; Journal of the Chemical Society, Dalton Transactions  (2001) 1128–; doi:10.1039/b009359i

data_7010461
_publ_section_title
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 Structural characterization of the columnar alkali metal
 cyclopentadienide [K{C5H2(SiMe3)3-1,2,4}]\\infty &#x2020;
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_journal_issue                   7
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1128
_journal_paper_doi               10.1039/b009359i
_journal_year                    2001
_chemical_formula_moiety         7(C14H29Si3K)
_chemical_formula_sum            'C98 H203 K7 Si21'
_chemical_formula_weight         2245.19
_chemical_name_common            00035
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.496(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   31.796(2)
_cell_length_b                   21.666(2)
_cell_length_c                   21.289(2)
_cell_measurement_reflns_used    2891
_cell_measurement_temperature    173(2)
_cell_volume                     14665(2)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'SMART, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'SMART Platform CCD, Bruker'
_diffrn_measurement_method       omega-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1787
_diffrn_reflns_av_sigmaI/netI    0.2904
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            88344
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    0.412
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.871067
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing (1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.017
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             4872
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.427
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1129
_refine_ls_number_reflns         25831
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      0.960
_refine_ls_R_factor_all          0.2357
_refine_ls_R_factor_gt           0.0592
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; calc
[0.00000+1.00000exp(3.00(sin\q/\l)^2^)]/
[\s^2^(Fo^2^)+0.0000+0.0500*P+(0.0381P)^2^+0.0000sin\q/\l]
where P = 0.33333Fo^2^ + 0.66667Fc^2^
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1145
_refine_ls_wR_factor_ref         0.1691
_reflns_number_gt                6969
_reflns_number_total             25831
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b009359i.txt
_cod_data_source_block           00035
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'multi-scans' was replaced
with 'multi-scan' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
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_cod_original_cell_volume        14664.7(15)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7010461