#------------------------------------------------------------------------------
#$Date: 2021-04-15 12:36:08 +0300 (Thu, 15 Apr 2021) $
#$Revision: 264205 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/18/1561825.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_1561825
loop_
_publ_author_name
'Zhang, Xiaowei'
'Xing, Peiqi'
'Geng, Xiujuan'
'Sun, Daofeng'
'Xiao, Zhenyu'
'Wang, Lei'
_publ_section_title
;
 Transition metal coordination polymers based on tetrabromoterephthalic
 and bis(imidazole) ligands: Syntheses, structures, topological analysis
 and photoluminescence properties
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              49
_journal_page_last               61
_journal_paper_doi               10.1016/j.jssc.2015.05.008
_journal_volume                  229
_journal_year                    2015
_chemical_formula_moiety         'C36 H28 Br4 Cd N8 O4, 2(H2 O)'
_chemical_formula_sum            'C36 H32 Br4 Cd N8 O6'
_chemical_formula_weight         1104.74
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                110.354(7)
_cell_angle_beta                 104.084(8)
_cell_angle_gamma                90.324(8)
_cell_formula_units_Z            1
_cell_length_a                   8.9520(8)
_cell_length_b                   10.1519(9)
_cell_length_c                   11.7454(8)
_cell_measurement_reflns_used    3097
_cell_measurement_temperature    292.8(5)
_cell_measurement_theta_max      27.9080
_cell_measurement_theta_min      3.3410
_cell_volume                     965.89(15)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      292.8(5)
_diffrn_detector_area_resol_mean 16.0450
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -29.00   92.00   1.0000    9.0600
omega____ theta____ kappa____ phi______ frames
    -       18.9813   19.0000  150.0000 121

#__ type_ start__ end____ width___ exp.time_
  2 omega  -11.00   90.00   1.0000    9.0600
omega____ theta____ kappa____ phi______ frames
    -       18.9813   77.0000  -30.0000 101

#__ type_ start__ end____ width___ exp.time_
  3 omega   23.00   62.00   1.0000    9.0600
omega____ theta____ kappa____ phi______ frames
    -       18.9813  -99.0000   90.0000 39

#__ type_ start__ end____ width___ exp.time_
  4 omega   -2.00   87.00   1.0000    9.0600
omega____ theta____ kappa____ phi______ frames
    -       18.9813   57.0000 -150.0000 89

#__ type_ start__ end____ width___ exp.time_
  5 omega   -8.00   20.00   1.0000    9.0600
omega____ theta____ kappa____ phi______ frames
    -       18.9813  -99.0000  120.0000 28

#__ type_ start__ end____ width___ exp.time_
  6 omega  -32.00   -1.00   1.0000    9.0600
omega____ theta____ kappa____ phi______ frames
    -      -19.1376  -77.0000 -150.0000 31

#__ type_ start__ end____ width___ exp.time_
  7 omega   35.00   88.00   1.0000    9.0600
omega____ theta____ kappa____ phi______ frames
    -       18.9813  178.0000   90.0000 53
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0144161000
_diffrn_orient_matrix_UB_12      -0.0702941000
_diffrn_orient_matrix_UB_13      -0.0055004000
_diffrn_orient_matrix_UB_21      -0.0681075000
_diffrn_orient_matrix_UB_22      -0.0081874000
_diffrn_orient_matrix_UB_23      0.0185842000
_diffrn_orient_matrix_UB_31      -0.0435098000
_diffrn_orient_matrix_UB_32      -0.0245053000
_diffrn_orient_matrix_UB_33      -0.0638603000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0496
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7267
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.03
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.759
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49311
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour
;
;
_exptl_crystal_density_diffrn    1.899
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description
;
;
_exptl_crystal_F_000             540
_refine_diff_density_max         0.545
_refine_diff_density_min         -0.761
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3395
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0335P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0741
_refine_ls_wR_factor_ref         0.0795
_reflns_number_gt                2888
_reflns_number_total             3395
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2015-229-49.cif
_cod_data_source_block           5
_cod_original_cell_volume        965.89(14)
_cod_database_code               1561825
_chemical_oxdiff_formula         'C H O N Br Cd'
_reflns_odcompleteness_completeness 99.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O3(H3A,H3B)
2.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C15(H15A,H15B)
2.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C13(H13), C5(H5), C7(H7), C12(H12), C11(H11), C6(H6), C18(H18),
 C16(H16), C17(H17)
;
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cd1 Cd 0.0000 0.5000 0.0000 0.02611(13) Uani 1 d . . 2 S T P
Br1 Br -0.32337(4) 0.60207(5) 0.37133(4) 0.03576(14) Uani 1 d . . 1 . . .
Br2 Br 0.31901(4) 0.57303(5) 0.43516(4) 0.03596(14) Uani 1 d . . 1 . . .
O1 O -0.0253(3) 0.5610(3) 0.2102(2) 0.0378(7) Uani 1 d . . 1 . . .
O2 O -0.0016(3) 0.7749(3) 0.3604(3) 0.0403(8) Uani 1 d . . 1 . . .
N2 N 0.2095(4) 0.1556(4) 0.1113(3) 0.0367(9) Uani 1 d . . 1 . . .
O3 O 0.1386(4) 0.0555(4) 0.4257(3) 0.0551(9) Uani 1 d . . 1 . . .
H3A H 0.0952 0.1142 0.4757 0.083 Uiso 1 d . . 1 G . .
H3B H 0.0934 -0.0271 0.4027 0.083 Uiso 1 d . . 1 G . .
C4 C 0.1343(4) 0.5284(4) 0.4707(3) 0.0215(8) Uani 1 d . . 1 . . .
C3 C -0.1368(4) 0.5422(4) 0.4474(3) 0.0209(8) Uani 1 d . . 1 . . .
N1 N 0.0987(4) 0.2987(3) 0.0196(3) 0.0333(9) Uani 1 d . . 1 . . .
C8 C 0.2907(5) 0.1046(6) 0.2077(5) 0.0504(13) Uani 1 d . . 1 . . .
H8A H 0.2562 0.0055 0.1831 0.060 Uiso 1 calc . . 1 R . .
H8B H 0.2636 0.1555 0.2854 0.060 Uiso 1 calc . . 1 R . .
C2 C -0.0037(4) 0.5711(4) 0.4150(3) 0.0200(8) Uani 1 d . . 1 . . .
C10 C 0.5372(5) 0.2144(5) 0.1947(4) 0.0426(12) Uani 1 d . . 1 . . .
H10 H 0.4768 0.2652 0.1517 0.051 Uiso 1 calc . . 1 R . .
C13 C 0.7170(5) 0.0641(5) 0.3187(4) 0.0418(12) Uani 1 d . . 1 . . .
H13 H 0.7779 0.0135 0.3617 0.050 Uiso 1 calc . . 1 R . .
C1 C -0.0107(4) 0.6431(4) 0.3205(4) 0.0247(9) Uani 1 d . . 1 . . .
C14 C 0.5570(5) 0.0416(4) 0.2920(4) 0.0324(10) Uani 1 d . . 1 . . .
C5 C 0.1248(5) 0.1794(5) -0.0701(4) 0.0430(12) Uani 1 d . . 1 . . .
H5 H 0.0996 0.1617 -0.1561 0.052 Uiso 1 calc . . 1 R . .
C7 C 0.1519(5) 0.2797(5) 0.1273(4) 0.0401(12) Uani 1 d . . 1 . . .
H7 H 0.1495 0.3450 0.2052 0.048 Uiso 1 calc . . 1 R . .
C9 C 0.4654(5) 0.1207(4) 0.2318(4) 0.0351(10) Uani 1 d . . 1 . . .
C12 C 0.7881(5) 0.1584(5) 0.2839(4) 0.0455(13) Uani 1 d . . 1 . . .
H12 H 0.8955 0.1711 0.3027 0.055 Uiso 1 calc . . 1 R . .
C11 C 0.6985(6) 0.2340(5) 0.2207(4) 0.0468(13) Uani 1 d . . 1 . . .
H11 H 0.7448 0.2976 0.1956 0.056 Uiso 1 calc . . 1 R . .
C6 C 0.1934(6) 0.0909(5) -0.0139(4) 0.0516(14) Uani 1 d . . 1 . . .
H6 H 0.2235 0.0028 -0.0537 0.062 Uiso 1 calc . . 1 R . .
N3 N 0.4149(4) -0.1950(4) 0.2200(3) 0.0299(8) Uani 1 d . . 1 . . .
C18 C 0.2741(5) -0.2617(5) 0.1954(4) 0.0324(10) Uani 1 d . . 1 . . .
H18 H 0.2081 -0.2332 0.2477 0.039 Uiso 1 calc . . 1 R . .
C16 C 0.4748(5) -0.2678(5) 0.1227(4) 0.0425(12) Uani 1 d . . 1 . . .
H16 H 0.5714 -0.2482 0.1127 0.051 Uiso 1 calc . . 1 R . .
C15 C 0.4874(5) -0.0676(5) 0.3302(4) 0.0366(11) Uani 1 d . . 1 . . .
H15A H 0.5678 -0.0941 0.3879 0.044 Uiso 1 calc . . 1 R . .
H15B H 0.4102 -0.0268 0.3739 0.044 Uiso 1 calc . . 1 R . .
N4 N 0.2399(4) -0.3709(4) 0.0901(3) 0.0329(8) Uani 1 d . . 1 . . .
C17 C 0.3658(5) -0.3745(5) 0.0433(4) 0.0428(12) Uani 1 d . . 1 . . .
H17 H 0.3755 -0.4406 -0.0320 0.051 Uiso 1 calc . . 1 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'
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'
Cd Cd -0.8075 1.2024 '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
O1 Cd1 O1 180.00(15) . 2_565
N1 Cd1 O1 92.96(11) . 2_565
N1 Cd1 O1 92.96(11) 2_565 .
N1 Cd1 O1 87.04(11) 2_565 2_565
N1 Cd1 O1 87.04(11) . .
N1 Cd1 N1 180.0 2_565 .
N1 Cd1 N4 92.36(12) . 1_565
N1 Cd1 N4 92.36(12) 2_565 2
N1 Cd1 N4 87.64(12) . 2
N1 Cd1 N4 87.64(12) 2_565 1_565
N4 Cd1 O1 86.41(11) 2 2_565
N4 Cd1 O1 86.41(11) 1_565 .
N4 Cd1 O1 93.59(11) 2 .
N4 Cd1 O1 93.59(11) 1_565 2_565
N4 Cd1 N4 180.0 2 1_565
C1 O1 Cd1 153.9(3) . .
C7 N2 C8 127.5(4) . .
C7 N2 C6 106.8(4) . .
C6 N2 C8 125.3(4) . .
C3 C4 Br2 120.4(3) 2_566 .
C3 C4 C2 120.8(3) 2_566 .
C2 C4 Br2 118.7(3) . .
C4 C3 Br1 121.4(3) 2_566 .
C4 C3 C2 121.8(3) 2_566 .
C2 C3 Br1 116.8(3) . .
C5 N1 Cd1 129.9(3) . .
C7 N1 Cd1 124.8(3) . .
C7 N1 C5 105.2(4) . .
N2 C8 C9 113.7(4) . .
C4 C2 C1 121.8(3) . .
C3 C2 C4 117.4(3) . .
C3 C2 C1 120.8(3) . .
C9 C10 C11 121.3(4) . .
C12 C13 C14 122.2(5) . .
O1 C1 O2 127.7(4) . .
O1 C1 C2 114.6(3) . .
O2 C1 C2 117.6(3) . .
C13 C14 C9 119.1(4) . .
C13 C14 C15 118.9(4) . .
C9 C14 C15 121.9(4) . .
C6 C5 N1 109.2(4) . .
N1 C7 N2 112.0(4) . .
C10 C9 C8 120.9(4) . .
C10 C9 C14 118.6(4) . .
C14 C9 C8 120.5(4) . .
C13 C12 C11 119.1(5) . .
C12 C11 C10 119.5(5) . .
N2 C6 C5 106.8(4) . .
C18 N3 C16 106.0(3) . .
C18 N3 C15 126.4(3) . .
C16 N3 C15 127.6(4) . .
N4 C18 N3 112.8(4) . .
C17 C16 N3 106.4(4) . .
N3 C15 C14 111.7(3) . .
C18 N4 Cd1 124.3(3) . 1_545
C18 N4 C17 104.7(3) . .
C17 N4 Cd1 130.4(3) . 1_545
C16 C17 N4 110.1(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1 2.396(3) 2_565
Cd1 O1 2.396(3) .
Cd1 N1 2.294(3) 2_565
Cd1 N1 2.294(3) .
Cd1 N4 2.312(3) 2
Cd1 N4 2.312(3) 1_565
Br1 C3 1.903(3) .
Br2 C4 1.891(4) .
O1 C1 1.247(4) .
O2 C1 1.249(5) .
N2 C8 1.447(5) .
N2 C7 1.333(5) .
N2 C6 1.356(5) .
C4 C3 1.380(5) 2_566
C4 C2 1.397(5) .
C3 C4 1.380(5) 2_566
C3 C2 1.395(5) .
N1 C5 1.366(5) .
N1 C7 1.320(5) .
C8 C9 1.517(6) .
C2 C1 1.518(5) .
C10 C9 1.388(6) .
C10 C11 1.399(6) .
C13 C14 1.389(6) .
C13 C12 1.372(7) .
C14 C9 1.392(6) .
C14 C15 1.514(6) .
C5 C6 1.357(6) .
C12 C11 1.377(7) .
N3 C18 1.344(5) .
N3 C16 1.362(5) .
N3 C15 1.479(5) .
C18 N4 1.308(5) .
C16 C17 1.355(6) .
N4 Cd1 2.312(3) 1_545
N4 C17 1.364(5) .
