#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:02:07 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180488 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/57/7215790.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_7215790
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         'C12 H6 Br2 Cd N2 O4'
_chemical_formula_sum            'C12 H6 Br2 Cd N2 O4'
_chemical_formula_weight         514.41
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 101.2980(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.0504(3)
_cell_length_b                   9.9837(2)
_cell_length_c                   24.8139(5)
_cell_measurement_reflns_used    2730
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      1.67
_cell_volume                     2927.45(11)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0248
_diffrn_reflns_av_sigmaI/netI    0.0228
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            12286
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         1.67
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.966
_exptl_absorpt_correction_T_max  0.5426
_exptl_absorpt_correction_T_min  0.2748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, Bruker-AXS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.460
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2990
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0233
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0081P)²+3.7346P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0457
_refine_ls_wR_factor_ref         0.0468
_reflns_number_gt                2730
_reflns_number_total             2990
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00300d1.cif
_cod_data_source_block           gt28
_cod_depositor_comments
'Adding full bibliography for 7215786--7215794.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7215790
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.47199(3) -0.10052(3) -0.123733(12) 0.01878(8) Uani 1 1 d . . .
Br2A Br 0.2269(3) 0.3712(3) 0.30617(12) 0.0348(7) Uani 0.53(4) 1 d P A 1
Br2B Br 0.201(3) 0.395(3) 0.3008(8) 0.054(4) Uani 0.47(4) 1 d P A 2
C1 C 0.4006(2) -0.1945(3) 0.04776(12) 0.0101(6) Uani 1 1 d . . .
H1 H 0.3835 -0.2192 0.0822 0.012 Uiso 1 1 calc R . .
C2 C 0.3363(2) -0.0949(3) 0.01705(12) 0.0108(6) Uani 1 1 d . . .
C3 C 0.3574(2) -0.0644(3) -0.03440(12) 0.0115(6) Uani 1 1 d . . .
H3 H 0.3147 0.0024 -0.0566 0.014 Uiso 1 1 calc R . .
C4 C 0.4427(2) -0.1338(3) -0.05258(11) 0.0106(6) Uani 1 1 d . . .
C5 C 0.5077(2) -0.2271(3) -0.01921(12) 0.0111(6) Uani 1 1 d . . .
H5 H 0.5683 -0.2704 -0.0316 0.013 Uiso 1 1 calc R . .
C6 C 0.2487(2) -0.0212(3) 0.04056(12) 0.0105(6) Uani 1 1 d . . .
C7 C 0.1782(3) 0.2650(3) 0.19798(12) 0.0167(6) Uani 1 1 d . A .
H7 H 0.1201 0.2178 0.2109 0.020 Uiso 1 1 calc R . .
C8 C 0.2445(3) 0.3541(3) 0.23245(13) 0.0201(7) Uani 1 1 d . . .
C9 C 0.3301(3) 0.4248(3) 0.21510(13) 0.0170(6) Uani 1 1 d . A .
H9 H 0.3775 0.4850 0.2389 0.020 Uiso 1 1 calc R . .
C10 C 0.3436(2) 0.4039(3) 0.16145(13) 0.0136(6) Uani 1 1 d . . .
C11 C 0.2751(2) 0.3119(3) 0.12880(12) 0.0102(6) Uani 1 1 d . A .
H11 H 0.2863 0.2968 0.0924 0.012 Uiso 1 1 calc R . .
C12 C 0.4327(2) 0.4792(3) 0.13848(12) 0.0108(6) Uani 1 1 d . . .
Cd1 Cd 0.090408(16) 0.090045(19) 0.088934(8) 0.00797(6) Uani 1 1 d . . .
N1 N 0.48616(18) -0.2571(2) 0.03050(10) 0.0099(5) Uani 1 1 d . . .
N2 N 0.19358(19) 0.2432(2) 0.14662(10) 0.0112(5) Uani 1 1 d . . .
O1 O 0.20318(17) -0.0820(2) 0.07528(9) 0.0154(4) Uani 1 1 d . . .
O2 O 0.22531(17) 0.09709(19) 0.02570(8) 0.0147(4) Uani 1 1 d . . .
O3 O 0.43163(17) 0.4662(2) 0.08796(9) 0.0167(5) Uani 1 1 d . . .
O4 O 0.50214(18) 0.5502(2) 0.16973(9) 0.0199(5) 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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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'
N N 0.0061 0.0033 '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 122.4(3) . .
C3 C2 C1 118.6(3) . .
C3 C2 C6 121.5(3) . .
C1 C2 C6 119.8(3) . .
C2 C3 C4 118.2(3) . .
C5 C4 C3 120.7(3) . .
C5 C4 Br1 119.2(2) . .
C3 C4 Br1 120.0(2) . .
N1 C5 C4 120.7(3) . .
O2 C6 O1 123.5(3) . .
O2 C6 C2 118.9(3) . .
O1 C6 C2 117.6(2) . .
O2 C6 Cd1 66.63(15) . .
O1 C6 Cd1 56.83(14) . .
C2 C6 Cd1 174.4(2) . .
N2 C7 C8 121.6(3) . .
C7 C8 C9 120.9(3) . .
C7 C8 Br2A 119.9(3) . .
C9 C8 Br2A 119.1(2) . .
C7 C8 Br2B 117.5(5) . .
C9 C8 Br2B 121.1(3) . .
C8 C9 C10 117.1(3) . .
C11 C10 C9 119.5(3) . .
C11 C10 C12 119.7(3) . .
C9 C10 C12 120.8(3) . .
N2 C11 C10 122.5(3) . .
O4 C12 O3 123.6(3) . .
O4 C12 C10 119.3(3) . .
O3 C12 C10 117.1(2) . .
O4 C12 Cd1 66.55(15) . 3
O3 C12 Cd1 57.18(14) . 3
C10 C12 Cd1 173.3(2) . 3
O1 Cd1 O3 96.59(7) . 3_445
O1 Cd1 N2 109.47(8) . .
O3 Cd1 N2 136.29(8) 3_445 .
O1 Cd1 N1 132.90(8) . 3_455
O3 Cd1 N1 89.98(8) 3_445 3_455
N2 Cd1 N1 96.51(8) . 3_455
O1 Cd1 O2 55.67(7) . .
O3 Cd1 O2 131.71(7) 3_445 .
N2 Cd1 O2 91.94(8) . .
N1 Cd1 O2 85.81(7) 3_455 .
O1 Cd1 O4 111.46(7) . 3_445
O3 Cd1 O4 55.11(7) 3_445 3_445
N2 Cd1 O4 82.41(8) . 3_445
N1 Cd1 O4 110.37(8) 3_455 3_445
O2 Cd1 O4 163.30(7) . 3_445
O1 Cd1 C6 27.95(8) . .
O3 Cd1 C6 116.12(8) 3_445 .
N2 Cd1 C6 102.10(8) . .
N1 Cd1 C6 109.91(8) 3_455 .
O2 Cd1 C6 27.72(7) . .
O4 Cd1 C6 138.61(8) 3_445 .
O1 Cd1 C12 104.79(8) . 3_445
O3 Cd1 C12 27.70(8) 3_445 3_445
N2 Cd1 C12 109.53(9) . 3_445
N1 Cd1 C12 102.29(8) 3_455 3_445
O2 Cd1 C12 155.73(8) . 3_445
O4 Cd1 C12 27.44(8) 3_445 3_445
C6 Cd1 C12 131.33(8) . 3_445
C5 N1 C1 119.1(2) . .
C5 N1 Cd1 123.13(17) . 3_545
C1 N1 Cd1 117.72(19) . 3_545
C7 N2 C11 118.5(2) . .
C7 N2 Cd1 122.92(19) . .
C11 N2 Cd1 118.58(19) . .
C6 O1 Cd1 95.22(16) . .
C6 O2 Cd1 85.64(17) . .
C12 O3 Cd1 95.12(16) . 3
C12 O4 Cd1 86.01(17) . 3
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 C4 1.897(3) .
Br2A C8 1.890(4) .
Br2B C8 1.915(12) .
C1 N1 1.345(3) .
C1 C2 1.393(4) .
C2 C3 1.384(4) .
C2 C6 1.496(4) .
C3 C4 1.386(4) .
C4 C5 1.383(4) .
C5 N1 1.343(4) .
C6 O2 1.253(3) .
C6 O1 1.264(3) .
C6 Cd1 2.685(3) .
C7 N2 1.341(4) .
C7 C8 1.376(4) .
C8 C9 1.387(4) .
C9 C10 1.388(4) .
C10 C11 1.385(4) .
C10 C12 1.511(4) .
C11 N2 1.342(4) .
C12 O4 1.245(3) .
C12 O3 1.258(3) .
C12 Cd1 2.695(3) 3
Cd1 O1 2.2568(19) .
Cd1 O3 2.274(2) 3_445
Cd1 N2 2.288(2) .
Cd1 N1 2.301(2) 3_455
Cd1 O2 2.472(2) .
Cd1 O4 2.479(2) 3_445
Cd1 C12 2.695(3) 3_445
N1 Cd1 2.301(2) 3_545
O3 Cd1 2.2741(19) 3
O4 Cd1 2.479(2) 3
