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_4322405
_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_compound_source        synthesis
_chemical_formula_sum            'C30 H42 Co2 N12 Sn3'
_chemical_formula_weight         1044.69
_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                   13.4766(5)
_cell_length_b                   13.4766(5)
_cell_length_c                   13.3615(7)
_cell_measurement_reflns_used    7461
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      24.06
_cell_measurement_theta_min      3.02
_cell_volume                     2101.58(16)
_computing_cell_refinement       'Siemens SMART software (Siemens, 1996)'
_computing_data_collection       'Siemens SMART software (Siemens, 1996)'
_computing_data_reduction        'Siemens SMART software (Siemens, 1996)'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0122
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            638
_diffrn_reflns_theta_max         24.06
_diffrn_reflns_theta_min         1.74
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    2.565
_exptl_absorpt_correction_T_max  0.837
_exptl_absorpt_correction_T_min  0.612
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'Prismatic block'
_exptl_crystal_F_000             1020
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.229
_refine_ls_goodness_of_fit_obs   1.233
_refine_ls_matrix_type           full
_refine_ls_number_parameters     57
_refine_ls_number_reflns         637
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.296
_refine_ls_restrained_S_obs      1.227
_refine_ls_R_factor_all          0.0226
_refine_ls_R_factor_obs          0.0190
_refine_ls_shift/esd_max         0.036
_refine_ls_shift/esd_mean        0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0290P)^2^+2.6071P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0605
_refine_ls_wR_factor_obs         0.0570
_reflns_number_observed          631
_reflns_number_total             638
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic990648g_3.cif
_cod_data_source_block           propyl(3)
_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^)+(0.0290P)^2^+2.6071P] 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^)+(0.0290P)^2^+2.6071P] 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        2101.6(2)
_cod_database_code               4322405