#------------------------------------------------------------------------------
#$Date: 2022-03-08 12:32:13 +0200 (Tue, 08 Mar 2022) $
#$Revision: 273532 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/46/8104689.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_8104689
loop_
_publ_author_name
'Wang, Jing'
'Luo, Jiahuan'
'Zhai, Shengxian'
'Yongsheng, Niu'
'Tian, Dayong'
'Zhang, Chuanxiang'
_publ_section_title
;
 Crystal structure of poly[diaqua-bis(μ2-3-(pyrimidin-5-yl)benzoato-κ2
 N:O)cobalt(II)] dihydrate, [Co(C11H11O2N2)2(H2O)2]
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              717
_journal_page_last               718
_journal_paper_doi               10.1515/ncrs-2021-0044
_journal_volume                  236
_journal_year                    2021
_chemical_formula_moiety         'C22 H18 Co N4 O6, 2(H2 O)'
_chemical_formula_sum            'C22 H22 Co N4 O8'
_chemical_formula_weight         529.36
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_cell_angle_alpha                90
_cell_angle_beta                 103.5570(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.7117(5)
_cell_length_b                   8.7935(5)
_cell_length_c                   15.0791(9)
_cell_measurement_reflns_used    3245
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.70
_cell_volume                     1122.97(11)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0176
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6839
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.256
_diffrn_reflns_theta_min         2.405
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.822
_exptl_absorpt_correction_T_max  0.9811
_exptl_absorpt_correction_T_min  0.7562
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SABABS
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             546
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2676
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0271
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0362P)²+0.3425P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0689
_refine_ls_wR_factor_ref         0.0725
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2340
_reflns_number_total             2676
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_j_ncrs-2021-0044_suppl.cif
_cod_data_source_block           a
_cod_database_code               8104689
_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.
;
_shelx_estimated_absorpt_t_max   0.922
_shelx_estimated_absorpt_t_min   0.901
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C6(H6), C7(H7), C8(H8), C10(H10)
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.500000 0.000000 1.000000 0.02176(9) Uani 1 2 d S . P . .
O1 O 0.85551(13) 0.61825(15) 0.62114(7) 0.0381(3) Uani 1 1 d . . . . .
O2 O 0.61420(13) 0.55215(14) 0.63417(7) 0.0309(2) Uani 1 1 d . . . . .
O3 O 0.30785(14) 0.05714(15) 1.04896(8) 0.0337(3) Uani 1 1 d . . . . .
N1 N 0.58426(15) 0.23641(14) 1.02250(8) 0.0261(3) Uani 1 1 d . . . . .
N2 N 0.66254(16) 0.42948(16) 1.13396(8) 0.0318(3) Uani 1 1 d . . . . .
C1 C 0.59837(18) 0.29584(18) 1.10563(10) 0.0300(3) Uani 1 1 d . . . . .
H1 H 0.559756 0.238383 1.147422 0.036 Uiso 1 1 calc R U . . .
C2 C 0.71720(19) 0.51054(18) 1.07325(10) 0.0295(3) Uani 1 1 d . . . . .
H2 H 0.761698 0.605149 1.090892 0.035 Uiso 1 1 calc R U . . .
H3A H 0.273(3) 0.008(2) 1.0857(15) 0.044 Uiso 1 1 d . U . . .
H3B H 0.240(2) 0.075(2) 1.0049(15) 0.044 Uiso 1 1 d . U . . .
H4A H 0.089(3) -0.108(2) 1.1610(14) 0.044 Uiso 1 1 d . U . . .
H4B H 0.225(2) -0.087(3) 1.2178(14) 0.044 Uiso 1 1 d . U . . .
C3 C 0.71114(17) 0.46087(17) 0.98465(10) 0.0238(3) Uani 1 1 d . . . . .
C4 C 0.64096(17) 0.31990(17) 0.96275(9) 0.0253(3) Uani 1 1 d . . . . .
H4 H 0.632849 0.281685 0.904326 0.030 Uiso 1 1 calc R U . . .
C5 C 0.78163(17) 0.55104(17) 0.92096(9) 0.0231(3) Uani 1 1 d . . . . .
C6 C 0.90470(17) 0.65317(17) 0.95550(10) 0.0259(3) Uani 1 1 d . . . . .
H6 H 0.940460 0.664648 1.018269 0.031 Uiso 1 1 calc R U . . .
C7 C 0.97358(17) 0.73690(18) 0.89783(10) 0.0280(3) Uani 1 1 d . . . . .
H7 H 1.052437 0.806847 0.921865 0.034 Uiso 1 1 calc R U . . .
C8 C 0.92587(17) 0.71724(18) 0.80447(10) 0.0278(3) Uani 1 1 d . . . . .
H8 H 0.974695 0.771593 0.765835 0.033 Uiso 1 1 calc R U . . .
C9 C 0.80438(17) 0.61574(17) 0.76837(9) 0.0246(3) Uani 1 1 d . . . . .
C10 C 0.73136(17) 0.53534(17) 0.82673(10) 0.0247(3) Uani 1 1 d . . . . .
H10 H 0.647911 0.470317 0.802415 0.030 Uiso 1 1 calc R U . . .
C11 C 0.75461(17) 0.59345(16) 0.66665(9) 0.0251(3) Uani 1 1 d . . . . .
O4 O 0.18901(17) -0.10870(17) 1.16861(9) 0.0438(3) Uani 1 1 d . . . . .
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O2 Co1 O2 180.0 4_566 2_646
O2 Co1 N1 90.45(5) 4_566 3_657
O2 Co1 N1 89.55(5) 2_646 3_657
O2 Co1 N1 90.45(5) 2_646 .
O2 Co1 N1 89.55(5) 4_566 .
O3 Co1 O2 92.95(5) . 2_646
O3 Co1 O2 87.05(5) . 4_566
O3 Co1 O2 92.95(5) 3_657 4_566
O3 Co1 O2 87.05(5) 3_657 2_646
O3 Co1 O3 180.0 . 3_657
O3 Co1 N1 89.08(5) . .
O3 Co1 N1 90.92(5) 3_657 .
O3 Co1 N1 89.08(5) 3_657 3_657
O3 Co1 N1 90.92(5) . 3_657
N1 Co1 N1 180.0 . 3_657
C11 O2 Co1 129.75(10) . 2_656
Co1 O3 H3A 125.6(14) . .
Co1 O3 H3B 105.1(15) . .
H3A O3 H3B 110(2) . .
C1 N1 Co1 117.84(10) . .
C1 N1 C4 116.61(13) . .
C4 N1 Co1 125.02(10) . .
C1 N2 C2 116.32(13) . .
N1 C1 H1 117.0 . .
N2 C1 N1 125.92(14) . .
N2 C1 H1 117.0 . .
N2 C2 H2 118.3 . .
N2 C2 C3 123.43(14) . .
C3 C2 H2 118.3 . .
C2 C3 C5 121.59(14) . .
C4 C3 C2 115.05(13) . .
C4 C3 C5 123.31(13) . .
N1 C4 C3 122.66(13) . .
N1 C4 H4 118.7 . .
C3 C4 H4 118.7 . .
C6 C5 C3 119.87(13) . .
C10 C5 C3 121.89(13) . .
C10 C5 C6 118.23(13) . .
C5 C6 H6 119.5 . .
C7 C6 C5 121.03(13) . .
C7 C6 H6 119.5 . .
C6 C7 H7 119.9 . .
C6 C7 C8 120.26(14) . .
C8 C7 H7 119.9 . .
C7 C8 H8 120.1 . .
C7 C8 C9 119.83(14) . .
C9 C8 H8 120.1 . .
C8 C9 C11 119.48(13) . .
C10 C9 C8 119.70(13) . .
C10 C9 C11 120.82(13) . .
C5 C10 C9 120.89(13) . .
C5 C10 H10 119.6 . .
C9 C10 H10 119.6 . .
O1 C11 O2 125.34(13) . .
O1 C11 C9 117.59(13) . .
O2 C11 C9 117.07(13) . .
H4A O4 H4B 108(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O2 2.0856(10) 4_566
Co1 O2 2.0856(10) 2_646
Co1 O3 2.0443(11) .
Co1 O3 2.0443(11) 3_657
Co1 N1 2.2043(13) 3_657
Co1 N1 2.2043(13) .
O1 C11 1.2546(18) .
O2 C11 1.2598(18) .
O3 H3A 0.82(2) .
O3 H3B 0.80(2) .
N1 C1 1.3369(19) .
N1 C4 1.3429(18) .
N2 C1 1.328(2) .
N2 C2 1.333(2) .
C1 H1 0.9300 .
C2 H2 0.9300 .
C2 C3 1.395(2) .
C3 C4 1.387(2) .
C3 C5 1.485(2) .
C4 H4 0.9300 .
C5 C6 1.402(2) .
C5 C10 1.3921(19) .
C6 H6 0.9300 .
C6 C7 1.380(2) .
C7 H7 0.9300 .
C7 C8 1.382(2) .
C8 H8 0.9300 .
C8 C9 1.394(2) .
C9 C10 1.393(2) .
C9 C11 1.5057(19) .
C10 H10 0.9300 .
O4 H4A 0.85(2) .
O4 H4B 0.76(2) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Co1 O2 C11 O1 3.3(2) 2_656 . . .
Co1 O2 C11 C9 -177.16(10) 2_656 . . .
Co1 N1 C1 N2 172.43(12) . . . .
Co1 N1 C4 C3 -171.49(10) . . . .
N2 C2 C3 C4 1.0(2) . . . .
N2 C2 C3 C5 -176.48(14) . . . .
C1 N1 C4 C3 0.0(2) . . . .
C1 N2 C2 C3 -0.7(2) . . . .
C2 N2 C1 N1 0.1(2) . . . .
C2 C3 C4 N1 -0.6(2) . . . .
C2 C3 C5 C6 24.7(2) . . . .
C2 C3 C5 C10 -156.68(15) . . . .
C3 C5 C6 C7 179.18(13) . . . .
C3 C5 C10 C9 -176.87(13) . . . .
C4 N1 C1 N2 0.3(2) . . . .
C4 C3 C5 C6 -152.57(14) . . . .
C4 C3 C5 C10 26.1(2) . . . .
C5 C3 C4 N1 176.80(13) . . . .
C5 C6 C7 C8 -2.4(2) . . . .
C6 C5 C10 C9 1.8(2) . . . .
C6 C7 C8 C9 1.9(2) . . . .
C7 C8 C9 C10 0.3(2) . . . .
C7 C8 C9 C11 -179.18(14) . . . .
C8 C9 C10 C5 -2.2(2) . . . .
C8 C9 C11 O1 26.4(2) . . . .
C8 C9 C11 O2 -153.15(14) . . . .
C10 C5 C6 C7 0.5(2) . . . .
C10 C9 C11 O1 -153.06(14) . . . .
C10 C9 C11 O2 27.4(2) . . . .
C11 C9 C10 C5 177.29(13) . . . .
