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_4310427
_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_moiety         2(C8H5N2O6):(C10H8N2):Co
_chemical_formula_sum            'C26 H18 Co N6 O12'
_chemical_formula_weight         665.39
_chemical_name_common
;
 Cobalt complex of 3,5-Dinitrotoluic acid and 4,4'-Bipyridine
;
_chemical_name_systematic        ?
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.68(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.675(6)
_cell_length_b                   18.709(4)
_cell_length_c                   21.044(6)
_cell_measurement_temperature    293(2)
_cell_volume                     6592(3)
_computing_cell_refinement       SMART
_computing_data_collection       SMART
_computing_data_reduction        SAINTPLUS
_computing_structure_refinement  'SHELXTL (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.656
_diffrn_measured_fraction_theta_max 0.656
_diffrn_measurement_device_type  '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  0.0611
_diffrn_reflns_av_sigmaI/netI    0.0567
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5005
_diffrn_reflns_theta_full        23.18
_diffrn_reflns_theta_max         23.18
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    0.586
_exptl_crystal_colour            'pale pink'
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             2712
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.251
_refine_diff_density_min         -0.623
_refine_diff_density_rms         0.194
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.338
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         3085
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.338
_refine_ls_R_factor_all          0.1294
_refine_ls_R_factor_gt           0.0992
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1493P)^2^+43.8572P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2822
_refine_ls_wR_factor_ref         0.3224
_reflns_number_gt                2318
_reflns_number_total             3085
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0349499si20030808_105644_3.cif
_cod_data_source_block           2a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_database_code               4310427