One-Dimensional Coordination Polymers of Cobalt with 4,4'-Bipyridine: Syntheses and Structures
Jian Lu; Carolyn Yu; Tianyan Niu; Tasneem Paliwala; Gerardo Crisci; Fernando Somosa; Allan J. Jacobson; Inorganic Chemistry 37 (1998) 4637–4640; doi:10.1021/ic971614g

data_4322969
_publ_section_title
;
 One-Dimensional Coordination Polymers of Cobalt with 4,4'-Bipyridine:
 Syntheses and Structures
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4637
_journal_page_last               4640
_journal_paper_doi               10.1021/ic971614g
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C14 H20 Cl2 Co N2 O2 S2'
_chemical_formula_weight         442.27
_chemical_name_common            '(4,4'-bipy)(DMSO)cobalt chloride '
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                   11.470(2)
_cell_length_b                   11.390(2)
_cell_length_c                   14.753(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     1927.4(5)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measurement_device       R3
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_sigmaI/netI    0.0202
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_diffrn_reflns_limit_k_max       14
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_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2224
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_diffrn_reflns_theta_min         2.52
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.392
_exptl_absorpt_correction_T_max  0.616
_exptl_absorpt_correction_T_min  0.578
_exptl_absorpt_correction_type   semi-empirical
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_description       square
_exptl_crystal_F_000             908
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.418
_refine_diff_density_min         -0.231
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.804
_refine_ls_goodness_of_fit_obs   0.772
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         2222
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.817
_refine_ls_restrained_S_obs      0.772
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_obs          0.0260
_refine_ls_shift/esd_max         -0.192
_refine_ls_shift/esd_mean        0.013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1029
_refine_ls_wR_factor_obs         0.0882
_reflns_number_observed          1850
_reflns_number_total             2224
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic971614g_2.cif
_cod_data_source_block           (4,4'-bipy)(DMSO)cobalt_chloride
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'Orthorombic' was replaced with
'orthorhombic' value as specified in the replacement file
'/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'.

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

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] 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^)+(0.1000P)^2^+0.0000P] 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               4322969