#------------------------------------------------------------------------------
#$Date: 2022-04-05 12:06:44 +0300 (Tue, 05 Apr 2022) $
#$Revision: 274345 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/50/8105033.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_8105033
loop_
_publ_author_name
'Li, Yong-Shuang'
'Luo, Jia-Yang'
'He, Man-Qiu'
'Han, Min-Le'
_publ_section_title
;
 Crystal structure of
 catena-poly[diaqua-bis(3,4,5,6-tetrabromo-carboxybenzoato-κ1O)-(μ2-4,4′-bipyridine-κ2N:N′)cobalt(II)],
 C26H14Br8CoN2O10
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              113
_journal_page_last               115
_journal_paper_doi               10.1515/ncrs-2019-0527
_journal_volume                  235
_journal_year                    2019
_chemical_formula_moiety         'C26 H14 Br8 Co N2 O10'
_chemical_formula_sum            'C26 H14 Br8 Co N2 O10'
_chemical_formula_weight         1212.60
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.3935(3)
_cell_length_b                   11.45050(10)
_cell_length_c                   11.70040(10)
_cell_measurement_reflns_used    5990
_cell_measurement_temperature    293
_cell_measurement_theta_max      73.8390
_cell_measurement_theta_min      4.2550
_cell_volume                     3268.13(6)
_computing_cell_refinement       'CrysAlisPro 1.171.39.9f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.9f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.9f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω     -4.00  29.00   0.50    0.50    --    0.00 -77.00-180.00   66
  2  ω    -16.00  21.00   0.50    0.50    --    0.00 -82.00 -90.00   74
  3  ω    -31.00  -5.00   0.50    0.50    --    0.00 -82.00   0.00   52
  4  ω    -46.00 -17.00   0.50    0.50    --    0.00 -77.00-180.00   58
  5  ω      6.00 107.00   0.50    0.87    --   95.80 -15.00 120.00  202
  6  ω     58.00 112.00   0.50    0.87    --   95.80 -30.00  30.00  108
  7  ω     73.00 127.00   0.50    0.87    --   95.80 -82.00  60.00  108
  8  ω     40.00 113.00   0.50    0.87    --   95.80 -82.00  30.00  146
  9  ω     37.00  63.00   0.50    0.87    --   95.80 -82.00  60.00   52
 10  ω    128.00 154.00   0.50    0.87    --   95.80  82.00 -90.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0340216000
_diffrn_orient_matrix_UB_12      0.0024295000
_diffrn_orient_matrix_UB_13      0.1109256000
_diffrn_orient_matrix_UB_21      -0.0530363000
_diffrn_orient_matrix_UB_22      -0.0124247000
_diffrn_orient_matrix_UB_23      -0.0704472000
_diffrn_orient_matrix_UB_31      0.0043157000
_diffrn_orient_matrix_UB_32      -0.1339216000
_diffrn_orient_matrix_UB_33      0.0085505000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9804
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        66.591
_diffrn_reflns_theta_max         66.591
_diffrn_reflns_theta_min         3.624
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    16.099
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.25750
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.9f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light pink'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    2.464
_exptl_crystal_description       block
_exptl_crystal_F_000             2284
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.618
_refine_diff_density_min         -0.854
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         2887
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0313
_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)+(0.0451P)²+3.6045P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0805
_refine_ls_wR_factor_ref         0.0819
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2688
_reflns_number_total             2887
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2019-0527_suppl.cif
_cod_data_source_block           9-co
_cod_database_code               8105033
_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.
;
_reflns_odcompleteness_completeness 99.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2.a Rotating group:
 O5(H5A,H5B)
2.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C14(H14), C13(H13)
2.c Idealised tetrahedral OH refined as rotating group:
 O4(H4)
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'
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
Br1 Br 0.67663(2) 0.81863(4) 0.77556(4) 0.04235(15) Uani 1 1 d . . . . .
Br2 Br 0.80868(2) 0.79724(4) 0.74510(4) 0.03983(15) Uani 1 1 d . . . . .
Br3 Br 0.86073(2) 0.58826(5) 0.58367(5) 0.04598(15) Uani 1 1 d . . . . .
Br4 Br 0.77724(2) 0.41005(4) 0.44627(4) 0.03593(14) Uani 1 1 d . . . . .
C1 C 0.60882(15) 0.6428(3) 0.6292(3) 0.0235(7) Uani 1 1 d . . . . .
C2 C 0.65170(14) 0.4730(3) 0.4791(3) 0.0237(7) Uani 1 1 d . . . . .
C3 C 0.67066(14) 0.6293(3) 0.6207(3) 0.0214(7) Uani 1 1 d . . . . .
C4 C 0.69230(14) 0.5462(3) 0.5456(3) 0.0211(7) Uani 1 1 d . . . . .
C5 C 0.74888(15) 0.5325(3) 0.5362(3) 0.0230(7) Uani 1 1 d . . . . .
C6 C 0.78415(15) 0.6054(3) 0.5965(3) 0.0265(8) Uani 1 1 d . . . . .
C7 C 0.76308(15) 0.6927(3) 0.6669(3) 0.0253(8) Uani 1 1 d . . . . .
C8 C 0.70604(15) 0.7026(3) 0.6804(3) 0.0247(7) Uani 1 1 d . . . . .
C9 C 0.46030(16) 0.3651(3) 0.7000(4) 0.0333(9) Uani 1 1 d . . . . .
H9 H 0.4321 0.4057 0.6645 0.040 Uiso 1 1 calc R . . . .
C10 C 0.45862(16) 0.2441(3) 0.6980(4) 0.0338(9) Uani 1 1 d . . . . .
H10 H 0.4298 0.2056 0.6618 0.041 Uiso 1 1 calc R . . . .
C11 C 0.5000 0.1809(4) 0.7500 0.0237(11) Uani 1 2 d S T P . .
C12 C 0.5000 0.0510(4) 0.7500 0.0239(11) Uani 1 2 d S T P . .
C13 C 0.46980(19) -0.0134(3) 0.6720(4) 0.0404(10) Uani 1 1 d . . . . .
H13 H 0.4489 0.0247 0.6170 0.048 Uiso 1 1 calc R . . . .
C14 C 0.47057(18) -0.1336(3) 0.6753(4) 0.0381(10) Uani 1 1 d . . . . .
H14 H 0.4494 -0.1741 0.6225 0.046 Uiso 1 1 calc R . . . .
Co1 Co 0.5000 0.61512(6) 0.7500 0.01751(19) Uani 1 2 d S T P . .
N1 N 0.5000 0.4266(4) 0.7500 0.0220(9) Uani 1 2 d S T P . .
N2 N 0.5000 -0.1951(3) 0.7500 0.0243(9) Uani 1 2 d S T P . .
O1 O 0.58695(10) 0.6146(2) 0.7241(2) 0.0218(5) Uani 1 1 d . . . . .
O2 O 0.58553(11) 0.6785(3) 0.5430(2) 0.0436(8) Uani 1 1 d . . . . .
O3 O 0.61640(12) 0.4166(3) 0.5263(2) 0.0418(7) Uani 1 1 d . . . . .
O4 O 0.65766(10) 0.4816(2) 0.3684(2) 0.0279(6) Uani 1 1 d . . . . .
H4 H 0.6351 0.4397 0.3364 0.042 Uiso 1 1 calc GR . . . .
O5 O 0.51672(11) 0.6149(2) 0.9226(2) 0.0316(6) Uani 1 1 d . . . . .
H5A H 0.5053 0.6796 0.9532 0.047 Uiso 1 1 d GR . . . .
H5B H 0.5519 0.6169 0.9352 0.047 Uiso 1 1 d GR . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
O1 Co1 O1 179.70(13) . 3_656
O1 Co1 N1 89.85(6) . .
O1 Co1 N1 89.85(6) 3_656 .
O1 Co1 N2 90.15(6) . 1_565
O1 Co1 N2 90.15(6) 3_656 1_565
O5 Co1 O1 86.71(10) 3_656 3_656
O5 Co1 O1 93.29(10) 3_656 .
O5 Co1 O1 86.71(10) . .
O5 Co1 O1 93.29(10) . 3_656
O5 Co1 O5 179.83(16) . 3_656
O5 Co1 N1 89.92(8) . .
O5 Co1 N1 89.92(8) 3_656 .
O5 Co1 N2 90.08(8) 3_656 1_565
O5 Co1 N2 90.08(8) . 1_565
N1 Co1 N2 180.0 . 1_565
C1 O1 Co1 122.5(2) . .
C2 O4 H4 109.5 . .
Co1 O5 H5A 109.8 . .
Co1 O5 H5B 111.1 . .
H5A O5 H5B 103.0 . .
C9 N1 Co1 121.9(2) 3_656 .
C9 N1 Co1 121.9(2) . .
C9 N1 C9 116.1(4) . 3_656
C14 N2 Co1 121.9(2) 3_656 1_545
C14 N2 Co1 121.9(2) . 1_545
C14 N2 C14 116.1(4) 3_656 .
O1 C1 C3 116.6(3) . .
O2 C1 O1 127.4(3) . .
O2 C1 C3 116.1(3) . .
C13 C12 C11 122.2(2) . .
C13 C12 C11 122.2(2) 3_656 .
C13 C12 C13 115.7(5) 3_656 .
C3 C8 Br1 119.2(3) . .
C3 C8 C7 120.6(3) . .
C7 C8 Br1 120.1(3) . .
C8 C3 C1 121.4(3) . .
C8 C3 C4 119.4(3) . .
C4 C3 C1 119.0(3) . .
C3 C4 C2 116.9(3) . .
C5 C4 C3 120.0(3) . .
C5 C4 C2 123.0(3) . .
O4 C2 C4 113.3(3) . .
O3 C2 O4 124.9(3) . .
O3 C2 C4 121.7(3) . .
C10 C11 C12 121.5(2) 3_656 .
C10 C11 C12 121.6(2) . .
C10 C11 C10 116.9(5) . 3_656
C4 C5 Br4 119.5(3) . .
C6 C5 Br4 120.2(3) . .
C6 C5 C4 120.3(3) . .
C8 C7 Br2 118.8(3) . .
C6 C7 Br2 121.9(3) . .
C6 C7 C8 119.3(3) . .
C5 C6 Br3 120.7(3) . .
C5 C6 C7 120.1(3) . .
C7 C6 Br3 119.2(3) . .
N1 C9 H9 118.0 . .
N1 C9 C10 123.9(3) . .
C10 C9 H9 118.0 . .
C11 C10 C9 119.6(4) . .
C11 C10 H10 120.2 . .
C9 C10 H10 120.2 . .
N2 C14 H14 118.1 . .
N2 C14 C13 123.7(4) . .
C13 C14 H14 118.1 . .
C12 C13 H13 119.8 . .
C14 C13 C12 120.4(4) . .
C14 C13 H13 119.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br4 C5 1.884(4) .
Br2 C7 1.873(3) .
Br1 C8 1.877(4) .
Br3 C6 1.884(4) .
Co1 O1 2.143(2) 3_656
Co1 O1 2.143(2) .
Co1 O5 2.060(3) 3_656
Co1 O5 2.060(3) .
Co1 N1 2.159(4) .
Co1 N2 2.173(4) 1_565
O1 C1 1.273(4) .
O4 H4 0.8200 .
O4 C2 1.307(4) .
O5 H5A 0.8695 .
O5 H5B 0.8709 .
O2 C1 1.228(4) .
N1 C9 1.333(4) .
N1 C9 1.333(4) 3_656
O3 C2 1.210(4) .
N2 Co1 2.173(4) 1_545
N2 C14 1.332(4) 3_656
N2 C14 1.332(4) .
C1 C3 1.520(5) .
C12 C11 1.487(7) .
C12 C13 1.386(5) .
C12 C13 1.386(5) 3_656
C8 C3 1.392(5) .
C8 C7 1.405(5) .
C3 C4 1.398(5) .
C4 C2 1.513(5) .
C4 C5 1.393(5) .
C11 C10 1.383(4) 3_656
C11 C10 1.383(4) .
C5 C6 1.391(5) .
C7 C6 1.394(5) .
C9 H9 0.9300 .
C9 C10 1.386(5) .
C10 H10 0.9300 .
C14 H14 0.9300 .
C14 C13 1.376(5) .
C13 H13 0.9300 .
