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_4327692
_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 Fe N6 Sn3'
_chemical_formula_weight         1082.05
_chemical_name_systematic
; 
 catena-(hexakis(mu!2$-Cyano)-tri-t-butyl-iron(iii)-tin(iv))
;
_space_group_IT_number           213
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'P 4bd 2ab 3'
_symmetry_space_group_name_H-M   'P 41 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                   17.3378(6)
_cell_length_b                   17.3378(6)
_cell_length_c                   17.3378(6)
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      1
_cell_volume                     5211.7(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       'Simens 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  0.0551
_diffrn_reflns_av_sigmaI/netI    0.0277
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            30411
_diffrn_reflns_theta_max         28.59
_diffrn_reflns_theta_min         1.66
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    1.725
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.8738
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            dark_red
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             2204
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.352
_refine_diff_density_min         -0.338
_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   0.01(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.326
_refine_ls_goodness_of_fit_obs   1.375
_refine_ls_matrix_type           full
_refine_ls_number_parameters     94
_refine_ls_number_reflns         2156
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.325
_refine_ls_restrained_S_obs      1.373
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_obs          0.0378
_refine_ls_shift/esd_max         0.394
_refine_ls_shift/esd_mean        0.069
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0447P)^2^+3.4165P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1180
_refine_ls_wR_factor_obs         0.0910
_reflns_number_observed          1496
_reflns_number_total             2156
_reflns_observed_criterion       >4sigma(I)
_cod_data_source_file            ic9805362B_1.cif
_cod_data_source_block           '[(C4H9)3Sn]3Fe(CN)6'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0447P)^2^+3.4165P] 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^)+(0.0447P)^2^+3.4165P] 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               4327692