#------------------------------------------------------------------------------
#$Date: 2025-07-05 13:10:14 +0300 (Sat, 05 Jul 2025) $
#$Revision: 300370 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/83/1558379.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_1558379
loop_
_publ_author_name
'Srinivasan, Bikshandarkoil R.'
'Harmalkar, Sarvesh S.'
'D'Souza, Luann R.'
'Dhuri, Sunder N.'
_publ_section_title
;
 Di-μ-aqua-bis[aqua(2,2′-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-μ-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
;
shelXle (Hübschle et al.,  2011)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXT2014/5 (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       'φ and ω 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 et al.,  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/[σ²(Fo²)+(0.0255P)²+0.6838P] where P=(Fo²+2Fc²)/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 > 2σ(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
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co1 0.43361(2) 0.63922(2) 0.52457(2) 0.01063(5) Uani d 1 . .
O O1 0.43137(17) 0.71403(11) 1.06326(6) 0.0261(2) Uani d 1 . .
N N1 0.32901(17) 0.60682(12) 1.01984(7) 0.0180(2) Uani d 1 . .
C C1 0.32850(19) 0.57702(13) 0.92928(8) 0.0147(2) Uani d 1 . .
O O2 0.22558(18) 0.52407(11) 1.04780(7) 0.0289(2) Uani d 1 . .
N N2 0.61203(16) 0.83416(10) 0.57038(7) 0.0131(2) Uani d 1 . .
C C2 0.45366(19) 0.66787(13) 0.89966(8) 0.0168(3) Uani d 1 . .
H H2 0.539777 0.742960 0.936466 0.020 Uiso calc 1 . .
O O3 0.19021(13) 0.40968(9) 0.61539(6) 0.01502(18) Uani d 1 . .
N N3 0.44762(16) 0.70799(11) 0.41050(7) 0.0130(2) Uani d 1 . .
C C3 0.44682(19) 0.64358(13) 0.81350(8) 0.0161(2) Uani d 1 . .
H H3 0.529735 0.703100 0.792083 0.019 Uiso calc 1 . .
O O4 0.43133(13) 0.59742(9) 0.64323(6) 0.01478(18) Uani d 1 . .
N N4 0.82411(18) 0.08005(12) -0.06413(8) 0.0207(2) Uani d 1 . .
C C4 0.31743(18) 0.53122(12) 0.75861(8) 0.0129(2) Uani d 1 . .
C C5 0.1950(2) 0.44082(13) 0.79086(8) 0.0169(3) Uani d 1 . .
H H5 0.109775 0.365050 0.754405 0.020 Uiso calc 1 . .
O O5 1.07575(15) 0.36007(10) 0.32867(6) 0.0211(2) Uani d 1 . .
C C6 0.1994(2) 0.46313(13) 0.87707(8) 0.0180(3) Uani d 1 . .
H H6 0.118041 0.403405 0.899036 0.022 Uiso calc 1 . .
O O6 0.85644(15) 0.18061(9) 0.33776(6) 0.0203(2) Uani d 1 . .
C C7 0.31025(18) 0.51044(12) 0.66454(8) 0.0127(2) Uani d 1 . .
O O7 0.91826(18) 0.15271(12) -0.10126(7) 0.0317(3) Uani d 1 . .
C C8 0.6889(2) 0.89288(13) 0.65249(8) 0.0167(3) Uani d 1 . .
H H8 0.650756 0.848993 0.694104 0.020 Uiso calc 1 . .
O O8 0.70001(17) -0.02340(11) -0.10076(7) 0.0297(2) Uani d 1 . .
C C9 0.8231(2) 1.01652(13) 0.67843(9) 0.0188(3) Uani d 1 . .
H H9 0.874547 1.054302 0.736112 0.023 Uiso calc 1 . .
C C10 0.8785(2) 1.08205(13) 0.61629(9) 0.0191(3) Uani d 1 . .
H H10 0.967902 1.164988 0.631700 0.023 Uiso calc 1 . .
C C11 0.79935(19) 1.02285(13) 0.53093(9) 0.0165(2) Uani d 1 . .
H H11 0.834491 1.065696 0.488378 0.020 Uiso calc 1 . .
C C12 0.66666(18) 0.89850(12) 0.50973(8) 0.0131(2) Uani d 1 . .
C C13 0.57188(18) 0.82847(12) 0.41994(8) 0.0130(2) Uani d 1 . .
C C14 0.6047(2) 0.88285(13) 0.34951(9) 0.0176(3) Uani d 1 . .
H H14 0.691802 0.965414 0.356946 0.021 Uiso calc 1 . .
C C15 0.5048(2) 0.81138(14) 0.26838(9) 0.0206(3) Uani d 1 . .
H H15 0.525861 0.845041 0.220521 0.025 Uiso calc 1 . .
C C16 0.3734(2) 0.68944(14) 0.25880(9) 0.0188(3) Uani d 1 . .
H H16 0.302949 0.641070 0.204804 0.023 Uiso calc 1 . .
C C17 0.34957(19) 0.64140(13) 0.33163(8) 0.0155(2) Uani d 1 . .
H H17 0.261827 0.559500 0.325489 0.019 Uiso calc 1 . .
C C18 0.95292(19) 0.24975(13) 0.29757(8) 0.0146(2) Uani d 1 . .
C C19 0.92261(19) 0.20072(13) 0.20274(8) 0.0149(2) Uani d 1 . .
C C20 1.03275(19) 0.27527(13) 0.15766(9) 0.0173(3) Uani d 1 . .
H H20 1.127507 0.352694 0.186407 0.021 Uiso calc 1 . .
O O1W 0.16527(15) 0.68171(11) 0.51582(7) 0.0186(2) Uani d 1 . .
C C21 1.0024(2) 0.23507(14) 0.07020(9) 0.0189(3) Uani d 1 . .
H H21 1.075168 0.284846 0.039878 0.023 Uiso calc 1 . .
C C22 0.8611(2) 0.11911(13) 0.02938(9) 0.0178(3) Uani d 1 . .
C C23 0.7511(2) 0.04133(14) 0.07225(9) 0.0218(3) Uani d 1 . .
H H23 0.658049 -0.036827 0.043395 0.026 Uiso calc 1 . .
C C24 0.7839(2) 0.08360(14) 0.15973(9) 0.0203(3) Uani d 1 . .
H H24 0.712092 0.032818 0.189930 0.024 Uiso calc 1 . .
O O2W 0.30828(13) 0.43132(9) 0.47476(6) 0.01185(17) Uani d 1 . .
H H1A 0.148(3) 0.718(2) 0.5594(15) 0.042(6) Uiso d 1 . .
H H1B 0.066(3) 0.650(2) 0.4773(14) 0.039(6) Uiso d 1 . .
H H2A 0.264(3) 0.410(2) 0.5123(15) 0.045(6) Uiso d 1 . .
H H2B 0.223(3) 0.404(2) 0.4276(14) 0.039(6) Uiso d 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O4 Co1 O1W . . 88.78(4) ?
O4 Co1 N2 . . 95.06(4) ?
O1W Co1 N2 . . 98.21(4) ?
O4 Co1 N3 . . 172.65(4) ?
O1W Co1 N3 . . 89.91(4) ?
N2 Co1 N3 . . 77.97(4) ?
O4 Co1 O2W . . 87.29(4) ?
O1W Co1 O2W . . 93.78(4) ?
N2 Co1 O2W . . 167.83(4) ?
N3 Co1 O2W . . 100.02(4) ?
O4 Co1 O2W . 2_666 91.60(4) ?
O1W Co1 O2W . 2_666 172.46(4) ?
N2 Co1 O2W . 2_666 89.26(4) ?
N3 Co1 O2W . 2_666 90.64(4) ?
O2W Co1 O2W . 2_666 78.72(4) ?
O2 N1 O1 . . 123.42(12) ?
O2 N1 C1 . . 118.33(11) ?
O1 N1 C1 . . 118.23(11) ?
C2 C1 C6 . . 123.04(12) ?
C2 C1 N1 . . 117.76(12) ?
C6 C1 N1 . . 119.15(11) ?
C8 N2 C12 . . 118.50(11) ?
C8 N2 Co1 . . 126.05(9) ?
C12 N2 Co1 . . 115.11(8) ?
C1 C2 C3 . . 117.98(12) ?
C1 C2 H2 . . 121.0 ?
C3 C2 H2 . . 121.0 ?
C17 N3 C13 . . 118.93(11) ?
C17 N3 Co1 . . 125.64(9) ?
C13 N3 Co1 . . 115.41(8) ?
C2 C3 C4 . . 120.82(12) ?
C2 C3 H3 . . 119.6 ?
C4 C3 H3 . . 119.6 ?
C7 O4 Co1 . . 129.34(8) ?
O7 N4 O8 . . 123.35(12) ?
O7 N4 C22 . . 118.32(12) ?
O8 N4 C22 . . 118.33(12) ?
C3 C4 C5 . . 119.66(12) ?
C3 C4 C7 . . 119.19(11) ?
C5 C4 C7 . . 121.15(11) ?
C6 C5 C4 . . 120.51(12) ?
C6 C5 H5 . . 119.7 ?
C4 C5 H5 . . 119.7 ?
C1 C6 C5 . . 117.98(12) ?
C1 C6 H6 . . 121.0 ?
C5 C6 H6 . . 121.0 ?
O3 C7 O4 . . 126.09(11) ?
O3 C7 C4 . . 118.54(11) ?
O4 C7 C4 . . 115.36(11) ?
N2 C8 C9 . . 122.98(12) ?
N2 C8 H8 . . 118.5 ?
C9 C8 H8 . . 118.5 ?
C10 C9 C8 . . 118.37(13) ?
C10 C9 H9 . . 120.8 ?
C8 C9 H9 . . 120.8 ?
C9 C10 C11 . . 119.35(12) ?
C9 C10 H10 . . 120.3 ?
C11 C10 H10 . . 120.3 ?
C10 C11 C12 . . 119.11(12) ?
C10 C11 H11 . . 120.4 ?
C12 C11 H11 . . 120.4 ?
N2 C12 C11 . . 121.70(12) ?
N2 C12 C13 . . 115.43(11) ?
C11 C12 C13 . . 122.86(12) ?
N3 C13 C14 . . 121.59(12) ?
N3 C13 C12 . . 115.34(11) ?
C14 C13 C12 . . 123.07(11) ?
C15 C14 C13 . . 118.67(12) ?
C15 C14 H14 . . 120.7 ?
C13 C14 H14 . . 120.7 ?
C14 C15 C16 . . 119.70(12) ?
C14 C15 H15 . . 120.2 ?
C16 C15 H15 . . 120.2 ?
C17 C16 C15 . . 118.36(13) ?
C17 C16 H16 . . 120.8 ?
C15 C16 H16 . . 120.8 ?
N3 C17 C16 . . 122.72(12) ?
N3 C17 H17 . . 118.6 ?
C16 C17 H17 . . 118.6 ?
O6 C18 O5 . . 125.68(12) ?
O6 C18 C19 . . 119.05(12) ?
O5 C18 C19 . . 115.27(11) ?
C24 C19 C20 . . 119.42(12) ?
C24 C19 C18 . . 120.96(12) ?
C20 C19 C18 . . 119.60(12) ?
C21 C20 C19 . . 120.64(12) ?
C21 C20 H20 . . 119.7 ?
C19 C20 H20 . . 119.7 ?
Co1 O1W H1A . . 116.9(15) ?
Co1 O1W H1B . . 127.0(15) ?
H1A O1W H1B . . 114(2) ?
C22 C21 C20 . . 118.29(13) ?
C22 C21 H21 . . 120.9 ?
C20 C21 H21 . . 120.9 ?
C21 C22 C23 . . 122.70(13) ?
C21 C22 N4 . . 117.93(12) ?
C23 C22 N4 . . 119.34(12) ?
C22 C23 C24 . . 117.98(13) ?
C22 C23 H23 . . 121.0 ?
C24 C23 H23 . . 121.0 ?
C23 C24 C19 . . 120.94(13) ?
C23 C24 H24 . . 119.5 ?
C19 C24 H24 . . 119.5 ?
Co1 O2W Co1 . 2_666 101.28(4) ?
Co1 O2W H2A . . 100.6(16) ?
Co1 O2W H2A 2_666 . 110.0(16) ?
Co1 O2W H2B . . 121.6(14) ?
Co1 O2W H2B 2_666 . 112.2(14) ?
H2A O2W H2B . . 110(2) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 O4 . 2.0494(9) ?
Co1 O1W . 2.0743(10) ?
Co1 N2 . 2.1038(11) ?
Co1 N3 . 2.1039(11) ?
Co1 O2W . 2.1394(9) ?
Co1 O2W 2_666 2.1617(9) ?
O1 N1 . 1.2282(16) ?
N1 O2 . 1.2262(15) ?
N1 C1 . 1.4712(16) ?
C1 C2 . 1.3833(18) ?
C1 C6 . 1.3851(19) ?
N2 C8 . 1.3376(17) ?
N2 C12 . 1.3550(16) ?
C2 C3 . 1.3857(18) ?
C2 H2 . 0.9300 ?
O3 C7 . 1.2581(16) ?
N3 C17 . 1.3386(16) ?
N3 C13 . 1.3511(16) ?
C3 C4 . 1.3918(18) ?
C3 H3 . 0.9300 ?
O4 C7 . 1.2655(15) ?
N4 O7 . 1.2251(16) ?
N4 O8 . 1.2284(16) ?
N4 C22 . 1.4763(17) ?
C4 C5 . 1.3951(17) ?
C4 C7 . 1.5121(17) ?
C5 C6 . 1.3900(18) ?
C5 H5 . 0.9300 ?
O5 C18 . 1.2590(16) ?
C6 H6 . 0.9300 ?
O6 C18 . 1.2499(16) ?
C8 C9 . 1.3897(19) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.385(2) ?
C9 H9 . 0.9300 ?
C10 C11 . 1.386(2) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.3908(17) ?
C11 H11 . 0.9300 ?
C12 C13 . 1.4868(18) ?
C13 C14 . 1.3960(18) ?
C14 C15 . 1.3845(19) ?
C14 H14 . 0.9300 ?
C15 C16 . 1.3861(19) ?
C15 H15 . 0.9300 ?
C16 C17 . 1.3851(18) ?
C16 H16 . 0.9300 ?
C17 H17 . 0.9300 ?
C18 C19 . 1.5176(18) ?
C19 C24 . 1.3906(18) ?
C19 C20 . 1.3934(18) ?
C20 C21 . 1.3890(19) ?
C20 H20 . 0.9300 ?
O1W H1A . 0.81(2) ?
O1W H1B . 0.82(2) ?
C21 C22 . 1.3831(19) ?
C21 H21 . 0.9300 ?
C22 C23 . 1.3844(19) ?
C23 C24 . 1.390(2) ?
C23 H23 . 0.9300 ?
C24 H24 . 0.9300 ?
O2W H2A . 0.79(2) ?
O2W H2B . 0.84(2) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O2W H2B O5 1_455 0.84(2) 1.67(2) 2.5101(13) 173(2) yes
O2W H2A O3 . 0.79(2) 1.88(2) 2.6483(13) 164(2) yes
O1W H1B O3 2_566 0.82(2) 2.04(2) 2.8477(14) 174(2) yes
O1W H1A O6 2_666 0.81(2) 1.88(2) 2.6803(14) 171(2) yes
C21 H21 O2 1_654 0.93 2.48 3.2219(17) 136.5 yes
C17 H17 O5 1_455 0.93 2.24 3.1679(16) 171.9 yes
C16 H16 O2 1_554 0.93 2.57 3.4644(17) 160.4 yes
C14 H14 O6 1_565 0.93 2.41 3.3126(16) 163.6 yes
C9 H9 O7 1_566 0.93 2.64 3.5467(18) 164.2 yes
