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_4322968
_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            'C10 H18 Co N2 O9 S'
_chemical_formula_weight         401.25
_chemical_name_common            '(4,4'-bipy)Cobalt sulfate'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           170
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 65'
_symmetry_space_group_name_H-M   'P 65'
_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            6
_cell_length_a                   11.435(2)
_cell_length_b                   11.435(2)
_cell_length_c                   20.886(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     2365.1(7)
_computing_data_reduction        RC85
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device       CAD4
_diffrn_measurement_method       'theta-2theta scan'
_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    0.0542
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1663
_diffrn_reflns_theta_max         24.95
_diffrn_reflns_theta_min         2.06
_diffrn_standards_decay_%        <2%
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.268
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.820
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.690
_exptl_crystal_description       rod
_exptl_crystal_F_000             1242
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.920
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.108
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(4)
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.012
_refine_ls_goodness_of_fit_obs   1.041
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         1313
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.012
_refine_ls_restrained_S_obs      1.040
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_obs          0.0470
_refine_ls_shift/esd_max         -0.003
_refine_ls_shift/esd_mean        0.000
_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         0.1311
_refine_ls_wR_factor_obs         0.1246
_reflns_number_observed          1313
_reflns_number_total             1523
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic971614g_1.cif
_cod_data_source_block           (4,4'-bipy)Cobalt_sulfate
_cod_depositor_comments
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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               4322968