Syntheses and Structural Characterizations of Two Three-Dimensional Polymers: [{(n-C4H9)3Sn}3M(CN)6] (M = Fe, Co)
Tianyan Niu; Jian Lu; Xiqu Wang; James D. Korp; Allan J. Jacobson; Inorganic Chemistry 37 (1998) 5324–5328; doi:10.1021/ic980536+

data_4327693
_publ_section_title
;
 Syntheses and Structural Characterizations of Two Three-Dimensional
 Polymers: [{(n-C4H9)3Sn}3M(CN)6] (M = Fe, Co)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5324
_journal_page_last               5328
_journal_paper_doi               10.1021/ic980536+
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C42 H81 Co N6 Sn3'
_chemical_formula_weight         1085.13
_chemical_name_systematic
; 
 catena-(hexakis(mu!2$-Cyano)-tri-t-butyl-cobalt(iii)-tin(iv))
;
_space_group_IT_number           212
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'P 4acd 2ab 3'
_symmetry_space_group_name_H-M   'P 43 3 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.2597(5)
_cell_length_b                   17.2597(5)
_cell_length_c                   17.2597(5)
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      1
_cell_volume                     5141.6(3)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL and Diamond'
_computing_publication_material  'Siemens SHELXTL '
_computing_structure_refinement  'SHELXL-96 (Sheldrick, 1996)'
_computing_structure_solution    'SHELXS-96 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measurement_device       'Siemens SMART CCD'
_diffrn_measurement_method       CCD
_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  0.0196
_diffrn_reflns_av_sigmaI/netI    0.0082
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            31088
_diffrn_reflns_theta_max         28.56
_diffrn_reflns_theta_min         1.67
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    1.789
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.869
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_description       cubic
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          0.1mm
_exptl_crystal_size_mid          0.1mm
_exptl_crystal_size_min          0.1mm
_refine_diff_density_max         0.487
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.091
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.199
_refine_ls_goodness_of_fit_obs   1.210
_refine_ls_matrix_type           full
_refine_ls_number_parameters     79
_refine_ls_number_reflns         2139
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.205
_refine_ls_restrained_S_obs      1.213
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_obs          0.0286
_refine_ls_shift/esd_max         0.324
_refine_ls_shift/esd_mean        0.056
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0557P)^2^+1.9727P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0934
_refine_ls_wR_factor_obs         0.0866
_reflns_number_observed          1965
_reflns_number_total             2139
_reflns_observed_criterion       >4sigma(I)
_cod_data_source_file            ic9805362B_2.cif
_cod_data_source_block           '[(C4H9)3Sn]3Co(CN)6'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0557P)^2^+1.9727P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0557P)^2^+1.9727P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4327693