Solvent-Dependent Coordination Polymers: Cobalt Complexes of 3,5-Dinitrobenzoic Acid and 3,5-Dinitro-4-methylbenzoic Acid with 4,4'-Bipyrdine
V. R. Pedireddi; Sunil Varughese; Inorganic Chemistry 43 (2004) 450–457; doi:10.1021/ic0349499

data_4310425
_publ_section_title
;
 Solvent-Dependent Coordination Polymers: Cobalt Complexes of
 3,5-Dinitrobenzoic Acid and 3,5-Dinitro-4-methylbenzoic Acid with
 4,4'-Bipyrdine
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              450
_journal_page_last               457
_journal_paper_doi               10.1021/ic0349499
_journal_volume                  43
_journal_year                    2004
_chemical_formula_analytical     2(C7H3N2O6):(C10H8N2):Co:2(CH3O)
_chemical_formula_sum            'C26 H20 Co N6 O14'
_chemical_formula_weight         699.41
_chemical_name_common
;
Cobalt complex of dinitrobenzoic acid and 4,4'-bipyridine
;
_space_group_IT_number           96
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 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                   8.095(1)
_cell_length_b                   8.095(1)
_cell_length_c                   46.283(6)
_cell_measurement_temperature    293(2)
_cell_volume                     3032.9(7)
_computing_cell_refinement       SMART
_computing_data_collection       SMART
_computing_data_reduction        SAINTPLUS
_computing_structure_refinement  SHELXTL-PLUS
_computing_structure_solution    SHELXTL-PLUS
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Bruker APEX CCD Area Detector'
_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  0.0960
_diffrn_reflns_av_sigmaI/netI    0.0484
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            12826
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    0.645
_exptl_crystal_colour            pale-pink
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_description       needles
_exptl_crystal_F_000             1428
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.270
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.072
_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_method     none
_refine_ls_goodness_of_fit_all   1.229
_refine_ls_goodness_of_fit_obs   1.221
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         2169
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.229
_refine_ls_restrained_S_obs      1.221
_refine_ls_R_factor_all          0.059
_refine_ls_R_factor_obs          0.050
_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^)+(0.0528P)^2^+1.9084P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.121
_refine_ls_wR_factor_obs         0.114
_reflns_number_observed          1957
_reflns_number_total             2169
_reflns_observed_criterion       >3sigma(I)
_cod_data_source_file            ic0349499si20030808_105644_1.cif
_cod_data_source_block           1a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0528P)^2^+1.9084P] 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^)+(0.0528P)^2^+1.9084P] 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        3033.0(7)
_cod_original_formula_sum        'C26 H20 Co1 N6 O14'
_cod_database_code               4310425