Syntheses and Structural Characterizations of the Three-dimensional Polymers [(R2Sn)3{Co(CN)6}2.X] (R = Vinyl, Propyl, Butyl; X = Solvent)
Tianyan Niu; Allan J. Jacobson; Inorganic Chemistry 38 (1999) 5346–5350; doi:10.1021/ic990648g

data_4322404
_publ_section_title
;
 Syntheses and Structural Characterizations of the Three-dimensional
 Polymers [(R2Sn)3{Co(CN)6}2.X] (R = Vinyl, Propyl, Butyl; X = Solvent)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5346
_journal_page_last               5350
_journal_paper_doi               10.1021/ic990648g
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C36 H54 Co2 N12 Sn3'
_chemical_formula_weight         1128.84
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           193
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2'
_symmetry_space_group_name_H-M   'P 63/m c m'
_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                120.00
_cell_formula_units_Z            2
_cell_length_a                   13.7408(5)
_cell_length_b                   13.7408(5)
_cell_length_c                   13.3631(7)
_cell_measurement_reflns_used    7912
_cell_measurement_temperature    223(2)
_cell_volume                     2185.05(16)
_computing_cell_refinement       'Siemens SMART software'
_computing_data_collection       'Siemens SMART software'
_computing_data_reduction        'Siemens SMART software'
_computing_molecular_graphics    Diamond
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (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  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0141
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10807
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.71
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    2.474
_exptl_absorpt_correction_T_max  0.5659
_exptl_absorpt_correction_T_min  0.5045
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.716
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1116
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.897
_refine_diff_density_min         -1.445
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.287
_refine_ls_goodness_of_fit_obs   1.297
_refine_ls_matrix_type           full
_refine_ls_number_parameters     66
_refine_ls_number_reflns         729
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.384
_refine_ls_restrained_S_obs      1.291
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_obs          0.0472
_refine_ls_shift/esd_max         -0.017
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+33.0401P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1165
_refine_ls_wR_factor_obs         0.1088
_reflns_number_observed          714
_reflns_number_total             734
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic990648g_2.cif
_cod_data_source_block           Butyl(2)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+33.0401P] 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^)+(0.0000P)^2^+33.0401P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2185.1(2)
_cod_database_code               4322404