#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:02:07 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180488 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/57/7215789.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_7215789
loop_
_publ_author_name
'Nandi, Goutam'
'Thakuria, Ranjit'
'Titi, Hatem M.'
'Patra, Ranjan'
'Goldberg, Israel'
_publ_section_title
;
 Synthesis, structure, topology and magnetic properties of new
 coordination polymers based on 5(--Br/--COOH)-substituted nicotinic acid
;
_journal_issue                   24
_journal_name_full               CrystEngComm
_journal_page_first              5244
_journal_paper_doi               10.1039/c4ce00300d
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C24 H14 Br4 Co2 N4 O9'
_chemical_formula_sum            'C24 H14 Br4 Co2 N4 O9'
_chemical_formula_weight         939.85
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 118.306(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.2109(5)
_cell_length_b                   17.6868(6)
_cell_length_c                   14.2110(5)
_cell_measurement_reflns_used    4638
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.67
_cell_volume                     3144.8(2)
_computing_cell_refinement       'Saint, Bruker-AXS'
_computing_data_collection       'Apex2, Bruker-AXS'
_computing_data_reduction        'Saint, Bruker-AXS'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL-2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 1.75
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'ApexDuo, Bruker-AXS'
_diffrn_measurement_method       '1 deg. φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_sigmaI/netI    0.0348
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            24928
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.67
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.191
_exptl_absorpt_correction_T_max  0.4020
_exptl_absorpt_correction_T_min  0.3067
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, Bruker-AXS'
_exptl_crystal_colour            magenta
_exptl_crystal_density_diffrn    1.985
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_platon_squeeze_details
;
;
_refine_diff_density_max         1.077
_refine_diff_density_min         -1.902
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         5517
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0550P)²+9.3021P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1034
_refine_ls_wR_factor_ref         0.1068
_reflns_number_gt                4638
_reflns_number_total             5517
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00300d1.cif
_cod_data_source_block           gt21sq
_cod_depositor_comments
'Adding full bibliography for 7215786--7215794.cif.'
_cod_original_cell_volume        3144.77(19)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7215789
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br2 Br 0.99096(5) 0.59976(4) 1.18273(6) 0.04004(19) Uani 1 1 d . . .
Br1A Br 0.8752(18) 0.1764(16) 0.6209(10) 0.075(4) Uani 0.209(19) 1 d P A 1
Br3A Br 0.2453(18) 0.0961(14) 0.8893(12) 0.072(5) Uani 0.209(19) 1 d P A 1
Br4A Br 0.0793(11) 0.3855(7) 0.2039(9) 0.074(5) Uani 0.209(19) 1 d P A 1
Br1B Br 0.8906(2) 0.19308(13) 0.6165(2) 0.0237(6) Uani 0.791(19) 1 d P A 2
Br3B Br 0.2167(3) 0.11413(16) 0.8984(2) 0.0353(5) Uani 0.791(19) 1 d P A 2
Br4B Br 0.07246(17) 0.38094(12) 0.20708(16) 0.0199(6) Uani 0.791(19) 1 d P A 2
C1 C 0.8036(4) 0.2858(2) 0.8670(3) 0.0085(9) Uani 1 1 d . A .
H1 H 0.7860 0.3074 0.9179 0.010 Uiso 1 1 calc R . .
C2 C 0.8903(4) 0.2367(2) 0.9036(3) 0.0077(9) Uani 1 1 d . . .
C3 C 0.9168(4) 0.2057(3) 0.8291(4) 0.0131(10) Uani 1 1 d . A .
H3 H 0.9750 0.1716 0.8504 0.016 Uiso 1 1 calc R . .
C4 C 0.8555(4) 0.2263(3) 0.7231(4) 0.0164(11) Uani 1 1 d . . .
C5 C 0.7699(4) 0.2745(3) 0.6927(4) 0.0134(10) Uani 1 1 d . A .
H5 H 0.7282 0.2869 0.6192 0.016 Uiso 1 1 calc R . .
C6 C 0.6377(4) 0.5381(2) 1.0522(3) 0.0108(9) Uani 1 1 d . . .
H6 H 0.5630 0.5295 1.0222 0.013 Uiso 1 1 calc R . .
C7 C 0.6907(4) 0.5074(3) 1.0006(4) 0.0177(11) Uani 1 1 d . . .
C8 C 0.7975(4) 0.5243(3) 1.0382(4) 0.0229(12) Uani 1 1 d . . .
H8 H 0.8360 0.5055 1.0037 0.028 Uiso 1 1 calc R . .
C9 C 0.8462(4) 0.5697(3) 1.1282(4) 0.0269(12) Uani 1 1 d . . .
C10 C 0.7897(4) 0.5962(3) 1.1786(4) 0.0218(12) Uani 1 1 d . . .
H10 H 0.8253 0.6270 1.2405 0.026 Uiso 1 1 calc R . .
C11 C 0.2449(4) 0.2672(3) 0.6533(3) 0.0106(9) Uani 1 1 d . A .
H11 H 0.2506 0.3005 0.6038 0.013 Uiso 1 1 calc R . .
C12 C 0.1638(4) 0.2138(2) 0.6138(3) 0.0105(10) Uani 1 1 d . . .
C13 C 0.1559(4) 0.1644(3) 0.6862(4) 0.0165(11) Uani 1 1 d . A .
H13 H 0.1024 0.1263 0.6633 0.020 Uiso 1 1 calc R . .
C14 C 0.2292(4) 0.1734(3) 0.7924(4) 0.0231(12) Uani 1 1 d . . .
C15 C 0.3068(4) 0.2281(3) 0.8262(4) 0.0171(11) Uani 1 1 d . A .
H15 H 0.3553 0.2330 0.9002 0.021 Uiso 1 1 calc R . .
C16 C 0.3598(4) 0.5204(2) 0.4473(3) 0.0086(9) Uani 1 1 d . A .
H16 H 0.4215 0.5478 0.4956 0.010 Uiso 1 1 calc R . .
C17 C 0.3232(4) 0.4618(2) 0.4872(3) 0.0079(9) Uani 1 1 d . . .
C18 C 0.2346(4) 0.4203(3) 0.4167(4) 0.0143(10) Uani 1 1 d . A .
H18 H 0.2073 0.3802 0.4412 0.017 Uiso 1 1 calc R . .
C19 C 0.1875(4) 0.4394(3) 0.3095(4) 0.0154(10) Uani 1 1 d . . .
C20 C 0.2278(4) 0.4987(3) 0.2757(4) 0.0137(10) Uani 1 1 d . A .
H20 H 0.1946 0.5107 0.2017 0.016 Uiso 1 1 calc R . .
C21 C 0.9533(4) 0.2203(2) 1.0220(3) 0.0095(10) Uani 1 1 d . . .
C23 C 0.3871(4) 0.4423(2) 0.6041(3) 0.0122(9) Uani 1 1 d . A .
C27 C 0.6267(4) 0.4618(2) 0.9002(3) 0.0100(10) Uani 1 1 d . A .
C55 C 0.0880(4) 0.2130(2) 0.4955(3) 0.0088(9) Uani 1 1 d . . .
Co1 Co 0.60970(5) 0.38063(3) 0.70946(4) 0.00652(15) Uani 1 1 d . . .
Co2 Co 0.42037(5) 0.37041(3) 0.80469(4) 0.00686(15) Uani 1 1 d . . .
N1 N 0.7435(3) 0.3045(2) 0.7639(3) 0.0088(8) Uani 1 1 d . . .
N2 N 0.6856(3) 0.5794(2) 1.1422(3) 0.0185(9) Uani 1 1 d . . .
N3 N 0.3154(3) 0.2747(2) 0.7565(3) 0.0101(8) Uani 1 1 d . . .
N4 N 0.3115(3) 0.5398(2) 0.3435(3) 0.0094(8) Uani 1 1 d . . .
O1 O 0.6791(2) 0.43155(17) 0.8593(2) 0.0099(7) Uani 1 1 d . . .
O2 O 0.5282(3) 0.45879(17) 0.8678(2) 0.0111(7) Uani 1 1 d . . .
O3 O 0.3393(2) 0.41201(16) 0.6495(2) 0.0089(6) Uani 1 1 d . . .
O4 O 0.4849(2) 0.45701(17) 0.6449(2) 0.0096(7) Uani 1 1 d . . .
O5 O 0.9224(3) 0.25411(18) 1.0797(2) 0.0134(7) Uani 1 1 d . . .
O6 O 1.0298(2) 0.17425(17) 1.0533(2) 0.0106(7) Uani 1 1 d . . .
O7 O 0.1127(3) 0.25483(18) 0.4392(2) 0.0180(8) Uani 1 1 d . . .
O8 O 0.0071(2) 0.17165(17) 0.4626(2) 0.0108(7) Uani 1 1 d . . .
O9 O 0.5225(2) 0.31086(17) 0.7587(2) 0.0120(7) Uani 1 1 d . . .
H9A H 0.5624 0.2926 0.8104 0.009 Uiso 1 1 d R A .
H9B H 0.4946 0.2879 0.7065 0.013 Uiso 1 1 d R . .
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'
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'
Co Co 0.3494 0.9721 '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'
H H 0.0000 0.0000 '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
N1 C1 C2 123.7(4) . .
C1 C2 C3 118.1(4) . .
C1 C2 C21 119.3(4) . .
C3 C2 C21 122.6(4) . .
C4 C3 C2 117.8(4) . .
C5 C4 C3 120.7(4) . .
C5 C4 Br1A 119.6(5) . .
C3 C4 Br1A 118.9(6) . .
C5 C4 Br1B 118.0(4) . .
C3 C4 Br1B 121.3(4) . .
N1 C5 C4 121.9(4) . .
N2 C6 C7 124.0(4) . .
C8 C7 C6 118.9(4) . .
C8 C7 C27 122.6(4) . .
C6 C7 C27 118.3(4) . .
C7 C8 C9 117.3(5) . .
C8 C9 C10 121.0(5) . .
C8 C9 Br2 120.6(4) . .
C10 C9 Br2 118.4(4) . .
N2 C10 C9 121.7(5) . .
N3 C11 C12 124.0(4) . .
C11 C12 C13 118.1(4) . .
C11 C12 C55 118.4(4) . .
C13 C12 C55 123.5(4) . .
C14 C13 C12 116.8(4) . .
C15 C14 C13 122.0(4) . .
C15 C14 Br3A 117.4(5) . .
C13 C14 Br3A 119.0(6) . .
C15 C14 Br3B 118.1(4) . .
C13 C14 Br3B 119.7(4) . .
N3 C15 C14 121.1(4) . .
N4 C16 C17 122.8(4) . .
C18 C17 C16 118.9(4) . .
C18 C17 C23 122.7(4) . .
C16 C17 C23 118.2(4) . .
C19 C18 C17 117.7(4) . .
C18 C19 C20 120.2(4) . .
C18 C19 Br4A 123.8(6) . .
C20 C19 Br4A 115.8(6) . .
C18 C19 Br4B 120.1(4) . .
C20 C19 Br4B 119.6(4) . .
N4 C20 C19 122.3(4) . .
O5 C21 O6 126.2(4) . .
O5 C21 C2 115.4(4) . .
O6 C21 C2 118.3(4) . .
O4 C23 O3 126.9(4) . .
O4 C23 C17 114.8(4) . .
O3 C23 C17 118.2(4) . .
O2 C27 O1 128.0(4) . .
O2 C27 C7 116.0(4) . .
O1 C27 C7 116.0(4) . .
O8 C55 O7 126.2(4) . .
O8 C55 C12 117.8(4) . .
O7 C55 C12 115.9(4) . .
O4 Co1 O1 93.55(12) . .
O4 Co1 O9 90.80(12) . .
O1 Co1 O9 88.93(12) . .
O4 Co1 N4 84.04(13) . 3_666
O1 Co1 N4 90.13(13) . 3_666
O9 Co1 N4 174.69(13) . 3_666
O4 Co1 N1 174.11(13) . .
O1 Co1 N1 89.65(13) . .
O9 Co1 N1 94.20(13) . .
N4 Co1 N1 91.02(14) 3_666 .
O4 Co1 O6 85.20(12) . 4_565
O1 Co1 O6 177.09(12) . 4_565
O9 Co1 O6 88.46(11) . 4_565
N4 Co1 O6 92.36(13) 3_666 4_565
N1 Co1 O6 91.82(12) . 4_565
O2 Co2 O3 96.66(12) . .
O2 Co2 O8 82.37(12) . 4_666
O3 Co2 O8 178.36(13) . 4_666
O2 Co2 O9 91.96(12) . .
O3 Co2 O9 87.99(11) . .
O8 Co2 O9 90.71(11) 4_666 .
O2 Co2 N3 173.92(13) . .
O3 Co2 N3 89.36(13) . .
O8 Co2 N3 91.63(13) 4_666 .
O9 Co2 N3 89.06(13) . .
O2 Co2 N2 91.94(14) . 3_667
O3 Co2 N2 95.61(14) . 3_667
O8 Co2 N2 85.76(14) 4_666 3_667
O9 Co2 N2 174.35(14) . 3_667
N3 Co2 N2 86.64(15) . 3_667
C1 N1 C5 117.7(4) . .
C1 N1 Co1 122.9(3) . .
C5 N1 Co1 119.4(3) . .
C6 N2 C10 117.0(4) . .
C6 N2 Co2 115.5(3) . 3_667
C10 N2 Co2 126.3(3) . 3_667
C11 N3 C15 117.9(4) . .
C11 N3 Co2 118.4(3) . .
C15 N3 Co2 123.0(3) . .
C20 N4 C16 118.0(4) . .
C20 N4 Co1 122.6(3) . 3_666
C16 N4 Co1 118.2(3) . 3_666
C27 O1 Co1 123.9(3) . .
C27 O2 Co2 131.4(3) . .
C23 O3 Co2 122.2(3) . .
C23 O4 Co1 126.8(3) . .
C21 O6 Co1 126.3(3) . 4_666
C55 O8 Co2 124.8(3) . 4_565
Co1 O9 Co2 114.14(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br2 C9 1.898(5) .
Br1A C4 1.831(12) .
Br3A C14 1.876(11) .
Br4A C19 1.827(13) .
Br1B C4 1.899(5) .
Br3B C14 1.912(5) .
Br4B C19 1.898(5) .
C1 N1 1.341(6) .
C1 C2 1.391(6) .
C2 C3 1.393(6) .
C2 C21 1.512(6) .
C3 C4 1.385(6) .
C4 C5 1.376(7) .
C5 N1 1.343(6) .
C6 N2 1.343(6) .
C6 C7 1.387(7) .
C7 C8 1.382(8) .
C7 C27 1.511(6) .
C8 C9 1.386(7) .
C9 C10 1.387(7) .
C10 N2 1.349(7) .
C11 N3 1.334(6) .
C11 C12 1.386(7) .
C12 C13 1.395(6) .
C12 C55 1.507(6) .
C13 C14 1.377(7) .
C14 C15 1.372(7) .
C15 N3 1.337(6) .
C16 N4 1.343(6) .
C16 C17 1.395(6) .
C17 C18 1.391(7) .
C17 C23 1.507(6) .
C18 C19 1.383(6) .
C19 C20 1.386(7) .
C20 N4 1.336(6) .
C21 O5 1.252(5) .
C21 O6 1.258(6) .
C23 O4 1.253(6) .
C23 O3 1.258(5) .
C27 O2 1.250(6) .
C27 O1 1.261(5) .
C55 O8 1.251(5) .
C55 O7 1.255(5) .
Co1 O4 2.066(3) .
Co1 O1 2.080(3) .
Co1 O9 2.091(3) .
Co1 N4 2.145(4) 3_666
Co1 N1 2.153(4) .
Co1 O6 2.184(3) 4_565
Co2 O2 2.072(3) .
Co2 O3 2.079(3) .
Co2 O8 2.118(3) 4_666
Co2 O9 2.131(3) .
Co2 N3 2.143(4) .
Co2 N2 2.169(4) 3_667
N2 Co2 2.169(4) 3_667
N4 Co1 2.145(4) 3_666
O6 Co1 2.184(3) 4_666
O8 Co2 2.118(3) 4_565
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.500 143 51 ' '
2 0.500 0.000 1.000 143 51 ' '
