#------------------------------------------------------------------------------
#$Date: 2020-10-06 13:35:45 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257873 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/95/7059594.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_7059594
loop_
_publ_author_name
'Ahmed, Faruk'
'Datta, Joydeep'
'Khan, Samim'
'Dutta, Basudeb'
'Islam, Sakhiul'
'Naaz, Sanobar'
'Ray, Partha Pratim'
'Mir, Mohammad Hedayetullah'
_publ_section_title
;
 Linear dicarboxylate-based pyridyl-appended cobalt(ii) coordination
 polymers in search of opto-electronic properties
;
_journal_issue                   21
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              9004
_journal_page_last               9009
_journal_paper_doi               10.1039/D0NJ00567C
_journal_volume                  44
_journal_year                    2020
_chemical_formula_sum            'C26 H20 Br2 Co N2 O7'
_chemical_formula_weight         691.19
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-01-28 deposited with the CCDC.	2020-05-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 117.483(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.3188(6)
_cell_length_b                   33.926(2)
_cell_length_c                   9.8051(6)
_cell_measurement_reflns_used    8386
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.32
_cell_measurement_theta_min      2.63
_cell_volume                     2750.1(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            16835
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.983
_diffrn_reflns_theta_max         24.982
_diffrn_reflns_theta_min         2.401
_diffrn_source                   Mo
_exptl_absorpt_coefficient_mu    3.576
_exptl_absorpt_correction_T_max  0.463
_exptl_absorpt_correction_T_min  0.230
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'APEX2 (Bruker AXS Inc. 2007)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_description       block
_exptl_crystal_F_000             1372
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.449
_refine_diff_density_min         -0.955
_refine_diff_density_rms         0.170
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         2422
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.1081
_refine_ls_R_factor_gt           0.0778
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1461P)²+22.7389P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2190
_refine_ls_wR_factor_ref         0.2630
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1795
_reflns_number_total             2422
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj00567c2.cif
_cod_data_source_block           693M_a_a
_cod_depositor_comments
;Adding full bibliography for 7059593--7059594.cif.

 Adding full bibliography for 7059593--7059594.cif.
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7059594
_shelx_shelxl_version_number     2014/7
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.5000 0.22253(4) 0.7500 0.0318(4) Uani 1 2 d S T P . .
Br1 Br 0.5000 0.55090(5) 0.7500 0.0984(7) Uani 1 2 d S T P . .
Br2 Br 0.5000 -0.10619(5) 0.7500 0.1369(11) Uani 1 2 d S T P . .
O2 O 0.4812(6) 0.22327(14) 0.5274(4) 0.0391(12) Uani 1 1 d . . . . .
O1 O 0.2462(5) 0.22107(14) 0.6526(5) 0.0423(12) Uani 1 1 d . . . . .
H2A H 0.1964 0.2210 0.7158 0.051 Uiso 1 1 calc R U . . .
H1B H 0.1838 0.2205 0.5464 0.051 Uiso 1 1 calc R U . . .
N1 N 0.5000 0.2852(3) 0.7500 0.0344(18) Uani 1 2 d S T P . .
N2 N 0.5000 0.1592(2) 0.7500 0.0365(18) Uani 1 2 d S T P . .
O3 O 0.7187(7) 0.1988(2) 0.5674(6) 0.0708(19) Uani 1 1 d . . . . .
C15 C 0.5815(8) 0.2103(2) 0.4845(7) 0.0388(16) Uani 1 1 d . . . . .
C3 C 0.5000 0.3684(3) 0.7500 0.036(2) Uani 1 2 d S T P . .
C16 C 0.5225(9) 0.2100(2) 0.3171(8) 0.0395(16) Uani 1 1 d . . . . .
C1 C 0.5796(9) 0.3063(3) 0.6894(8) 0.0492(19) Uani 1 1 d . . . . .
H1A H 0.6366 0.2928 0.6473 0.059 Uiso 1 1 calc R U . . .
C2 C 0.5802(9) 0.3467(3) 0.6870(9) 0.050(2) Uani 1 1 d . . . . .
H2 H 0.6357 0.3597 0.6421 0.060 Uiso 1 1 calc R U . . .
C4 C 0.5000 0.4119(3) 0.7500 0.046(2) Uani 1 2 d S T P . .
C8 C 0.3826(11) 0.1380(3) 0.6421(10) 0.070(3) Uani 1 1 d . . . . .
H8 H 0.2978 0.1515 0.5637 0.084 Uiso 1 1 calc R U . . .
C10 C 0.5000 0.0764(3) 0.7500 0.048(3) Uani 1 2 d S T P . .
C11 C 0.5000 0.0326(3) 0.7500 0.056(3) Uani 1 2 d S T P . .
C9 C 0.3775(12) 0.0981(3) 0.6379(12) 0.080(3) Uani 1 1 d . . . . .
H9 H 0.2908 0.0852 0.5588 0.096 Uiso 1 1 calc R U . . .
C5 C 0.4279(15) 0.4340(3) 0.8200(14) 0.085(3) Uani 1 1 d . . . . .
H5 H 0.3788 0.4209 0.8706 0.102 Uiso 1 1 calc R U . . .
C7 C 0.5000 0.4948(4) 0.7500 0.066(3) Uani 1 2 d S T P . .
C13 C 0.4153(17) -0.0301(4) 0.617(2) 0.112(5) Uani 1 1 d . . . . .
H13 H 0.3576 -0.0438 0.5257 0.134 Uiso 1 1 calc R U . . .
C14 C 0.5000 -0.0501(5) 0.7500 0.093(6) Uani 1 2 d S T P . .
C12 C 0.4142(14) 0.0106(3) 0.6175(15) 0.087(3) Uani 1 1 d . . . . .
H12 H 0.3535 0.0237 0.5253 0.105 Uiso 1 1 calc R U . . .
O4 O 0.5000 0.6432(6) 0.7500 0.180(8) Uani 1 2 d S T P . .
C6 C 0.4249(16) 0.4745(3) 0.8186(14) 0.093(4) Uani 1 1 d . . . . .
H6 H 0.3716 0.4880 0.8644 0.111 Uiso 1 1 calc R U . . .
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'
Br Br -0.2901 2.4595 '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
_geom_angle_publ_flag
O1 Co1 O1 177.3(3) 2_656 . ?
O1 Co1 O2 89.52(18) 2_656 2_656 ?
O1 Co1 O2 90.52(18) . 2_656 ?
O1 Co1 O2 90.52(18) 2_656 . ?
O1 Co1 O2 89.52(18) . . ?
O2 Co1 O2 178.6(3) 2_656 . ?
O1 Co1 N1 91.35(14) 2_656 . ?
O1 Co1 N1 91.35(14) . . ?
O2 Co1 N1 89.32(13) 2_656 . ?
O2 Co1 N1 89.32(13) . . ?
O1 Co1 N2 88.65(14) 2_656 . ?
O1 Co1 N2 88.65(14) . . ?
O2 Co1 N2 90.68(13) 2_656 . ?
O2 Co1 N2 90.68(13) . . ?
N1 Co1 N2 180.0 . . ?
C15 O2 Co1 128.2(4) . . ?
Co1 O1 H2A 120.0 . . ?
Co1 O1 H1B 120.0 . . ?
H2A O1 H1B 120.0 . . ?
C1 N1 C1 115.8(9) . 2_656 ?
C1 N1 Co1 122.1(5) . . ?
C1 N1 Co1 122.1(5) 2_656 . ?
C8 N2 C8 114.4(10) . 2_656 ?
C8 N2 Co1 122.8(5) . . ?
C8 N2 Co1 122.8(5) 2_656 . ?
O3 C15 O2 126.6(6) . . ?
O3 C15 C16 118.6(6) . . ?
O2 C15 C16 114.8(6) . . ?
C2 C3 C2 115.5(10) 2_656 . ?
C2 C3 C4 122.2(5) 2_656 . ?
C2 C3 C4 122.2(5) . . ?
C16 C16 C15 178.9(10) 2_655 . ?
N1 C1 C2 123.1(7) . . ?
N1 C1 H1A 118.4 . . ?
C2 C1 H1A 118.4 . . ?
C1 C2 C3 121.2(7) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 H2 119.4 . . ?
C5 C4 C5 114.1(12) 2_656 . ?
C5 C4 C3 122.9(6) 2_656 . ?
C5 C4 C3 122.9(6) . . ?
N2 C8 C9 124.8(8) . . ?
N2 C8 H8 117.6 . . ?
C9 C8 H8 117.6 . . ?
C9 C10 C9 115.4(11) 2_656 . ?
C9 C10 C11 122.3(6) 2_656 . ?
C9 C10 C11 122.3(6) . . ?
C12 C11 C12 114.8(13) 2_656 . ?
C12 C11 C10 122.6(7) 2_656 . ?
C12 C11 C10 122.6(7) . . ?
C8 C9 C10 120.3(8) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C6 C5 C4 123.4(9) . . ?
C6 C5 H5 118.3 . . ?
C4 C5 H5 118.3 . . ?
C6 C7 C6 119.1(14) 2_656 . ?
C6 C7 Br1 120.4(7) 2_656 . ?
C6 C7 Br1 120.4(7) . . ?
C14 C13 C12 120.1(15) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C13 119.8(17) . 2_656 ?
C13 C14 Br2 120.1(9) . . ?
C13 C14 Br2 120.1(9) 2_656 . ?
C13 C12 C11 122.6(13) . . ?
C13 C12 H12 118.7 . . ?
C11 C12 H12 118.7 . . ?
C7 C6 C5 119.9(10) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 2.103(4) 2_656 ?
Co1 O1 2.103(4) . ?
Co1 O2 2.107(4) 2_656 ?
Co1 O2 2.107(4) . ?
Co1 N1 2.125(9) . ?
Co1 N2 2.149(8) . ?
Br1 C7 1.903(14) . ?
Br2 C14 1.903(17) . ?
O2 C15 1.268(8) . ?
O1 H2A 0.9300 . ?
O1 H1B 0.9300 . ?
N1 C1 1.351(9) . ?
N1 C1 1.351(9) 2_656 ?
N2 C8 1.329(9) . ?
N2 C8 1.329(9) 2_656 ?
O3 C15 1.220(8) . ?
C15 C16 1.471(9) . ?
C3 C2 1.382(9) 2_656 ?
C3 C2 1.382(9) . ?
C3 C4 1.474(16) . ?
C16 C16 1.182(13) 2_655 ?
C1 C2 1.370(12) . ?
C1 H1A 0.9300 . ?
C2 H2 0.9300 . ?
C4 C5 1.384(11) 2_656 ?
C4 C5 1.384(11) . ?
C8 C9 1.355(13) . ?
C8 H8 0.9300 . ?
C10 C9 1.376(11) 2_656 ?
C10 C9 1.376(11) . ?
C10 C11 1.485(16) . ?
C11 C12 1.388(12) 2_656 ?
C11 C12 1.388(13) . ?
C9 H9 0.9300 . ?
C5 C6 1.372(15) . ?
C5 H5 0.9300 . ?
C7 C6 1.361(13) 2_656 ?
C7 C6 1.361(13) . ?
C13 C14 1.352(18) . ?
C13 C12 1.380(16) . ?
C13 H13 0.9300 . ?
C14 C13 1.352(18) 2_656 ?
C12 H12 0.9300 . ?
C6 H6 0.9300 . ?
