Di-μ-aqua-bis[aqua(2,2′-bipyridine)(4-nitrobenzoato)cobalt(II)] bis(4-nitrobenzoate)
Srinivasan, Bikshandarkoil R.; Harmalkar, Sarvesh S.; D'Souza, Luann R.; Dhuri, Sunder N.; IUCrData 5 (2020) x200796–; doi:10.1107/S2414314620007968

data_1558379
_publ_section_title
;
 Di-\m-aqua-bis[aqua(2,2&#x2032;-bipyridine)(4-nitrobenzoato)cobalt(II)]
 bis(4-nitrobenzoate)
;
_journal_coeditor_code           HB4348
_journal_issue                   6
_journal_name_full               IUCrData
_journal_page_first              x200796
_journal_paper_doi               10.1107/S2414314620007968
_journal_volume                  5
_journal_year                    2020
_chemical_formula_iupac
'[Co2 (C7 H4 N O4)2 (C10 H8 N2)2 (H2 O)4] (C7 H4 N O4)2'
_chemical_formula_moiety         'C34 H32 Co2 N6 O12 2+, 2(C7 H4 N O4 -)'
_chemical_formula_sum            'C48 H40 Co2 N8 O20'
_chemical_formula_weight         1166.74
_chemical_name_systematic
;
Di-\m-aqua-bis[aqua(2,2'-bipyridine)(4-nitrobenzoato)cobalt(II)]
bis(4-nitrobenzoate)
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                97.735(2)
_cell_angle_beta                 102.840(2)
_cell_angle_gamma                102.607(2)
_cell_formula_units_Z            1
_cell_length_a                   7.2747(5)
_cell_length_b                   10.4927(8)
_cell_length_c                   16.3560(12)
_cell_measurement_reflns_used    9978
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      2.92
_cell_volume                     1165.71(15)
_computing_cell_refinement
;
SAINT (Bruker, 2019)
;
_computing_data_collection
;
APEX3 (Bruker, 2019)
;
_computing_data_reduction
;
SAINT (Bruker, 2019)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 1999)
;
_computing_publication_material
;
<i>shelXle</i> (H\"ubschle <i>et al.</i>,  2011)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_solution
;
<i>SHELXT2014/5</i> (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Quest eco'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_unetI/netI     0.0197
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26747
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.266
_diffrn_reflns_theta_min         2.611
_diffrn_source                   'Sealed Tube'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.807
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_description       block
_exptl_crystal_F_000             598
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.311
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     368
_refine_ls_number_reflns         5763
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0251
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0255P)^2^+0.6838P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0614
_refine_ls_wR_factor_ref         0.0637
_reflns_number_gt                5312
_reflns_number_total             5763
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4348sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1165.70(15)
_cod_database_code               1558379
_cod_database_fobs_code          1558379
_shelx_hkl_checksum              6871
_shelx_res_checksum              98707