#------------------------------------------------------------------------------
#$Date: 2021-03-29 10:56:59 +0300 (Mon, 29 Mar 2021) $
#$Revision: 263407 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/13/1561324.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_1561324
loop_
_publ_author_name
'Tang, Meng'
'Dong, Bao-Xia'
'Wu, Yi-Chen'
'Yang, Fang'
'Liu, Wen-Long'
'Teng, Yun-Lei'
_publ_section_title
;
 Diverse CdII coordination complexes derived from bromide isophthalic acid
 binding with auxiliary N-donor ligands
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              12
_journal_page_last               19
_journal_paper_doi               10.1016/j.jssc.2016.09.008
_journal_volume                  244
_journal_year                    2016
_chemical_formula_moiety         'C18 H17 Br Cd N4 O4'
_chemical_formula_sum            'C18 H17 Br Cd N4 O4'
_chemical_formula_weight         545.66
_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
_cell_angle_alpha                90
_cell_angle_beta                 105.4850(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.8331(16)
_cell_length_b                   13.9331(17)
_cell_length_c                   20.789(3)
_cell_measurement_reflns_used    5335
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.0603
_cell_measurement_theta_min      2.5168
_cell_volume                     3861.4(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            16758
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.606
_diffrn_reflns_theta_min         2.033
_exptl_absorpt_coefficient_mu    3.233
_exptl_absorpt_correction_T_max  0.691
_exptl_absorpt_correction_T_min  0.640
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.877
_exptl_crystal_description       needle
_exptl_crystal_F_000             2144
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.762
_refine_diff_density_min         -0.617
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4467
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0314
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0373P)²+5.8865P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0747
_refine_ls_wR_factor_ref         0.0798
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3574
_reflns_number_total             4467
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            mmc6.cif
_cod_data_source_block           yqq
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1561324
_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.
;
_shelx_estimated_absorpt_t_min   0.643
_shelx_estimated_absorpt_t_max   0.698
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
Cd1 Cd 0.59170(2) 0.69965(2) 0.57391(2) 0.03434(8) Uani 1 1 d . . . . .
Br1 Br 0.13295(3) 0.45417(4) 0.75562(2) 0.06515(14) Uani 1 1 d . . . . .
C1 C 0.3745(2) 0.5690(2) 0.65573(15) 0.0320(6) Uani 1 1 d . . . . .
C2 C 0.3138(2) 0.4923(2) 0.62804(15) 0.0323(6) Uani 1 1 d . . . . .
H2 H 0.3226 0.4632 0.5897 0.039 Uiso 1 1 calc R U . . .
C3 C 0.2397(2) 0.4577(2) 0.65631(15) 0.0324(6) Uani 1 1 d . . . . .
C4 C 0.2307(2) 0.5003(2) 0.71428(16) 0.0378(7) Uani 1 1 d . . . . .
C5 C 0.2905(3) 0.5768(3) 0.74340(17) 0.0429(8) Uani 1 1 d . . . . .
H5 H 0.2832 0.6042 0.7826 0.051 Uiso 1 1 calc R U . . .
C6 C 0.3614(2) 0.6118(2) 0.71341(16) 0.0393(7) Uani 1 1 d . . . . .
H6 H 0.4005 0.6643 0.7319 0.047 Uiso 1 1 calc R U . . .
C7 C 0.4529(2) 0.6047(2) 0.62381(16) 0.0351(7) Uani 1 1 d . . . . .
C8 C 0.1747(3) 0.3743(2) 0.62301(17) 0.0404(8) Uani 1 1 d . . . . .
C9 C 0.4931(3) 0.6795(2) 0.41505(17) 0.0401(8) Uani 1 1 d . . . . .
H9 H 0.5153 0.6165 0.4148 0.048 Uiso 1 1 calc R U . . .
C10 C 0.4666(3) 0.8210(2) 0.44705(18) 0.0409(8) Uani 1 1 d . . . . .
H10 H 0.4674 0.8746 0.4738 0.049 Uiso 1 1 calc R U . . .
C11 C 0.4216(3) 0.8159(3) 0.38175(19) 0.0504(9) Uani 1 1 d . . . . .
H11 H 0.3856 0.8646 0.3552 0.061 Uiso 1 1 calc R U . . .
C12 C 0.4025(4) 0.6869(4) 0.2928(2) 0.0760(13) Uani 1 1 d . U . . .
H12A H 0.4191 0.6192 0.2934 0.091 Uiso 1 1 calc R U . . .
H12B H 0.3300 0.6925 0.2783 0.091 Uiso 1 1 calc R U . . .
C13 C 0.4457(3) 0.7363(5) 0.2439(2) 0.0856(15) Uani 1 1 d . U . . .
H13A H 0.4173 0.7073 0.2005 0.103 Uiso 1 1 calc R U . . .
H13B H 0.4234 0.8025 0.2409 0.103 Uiso 1 1 calc R U . . .
C14 C 0.8071(3) 0.6046(2) 0.5737(2) 0.0501(9) Uani 1 1 d . . . . .
H14 H 0.8382 0.6642 0.5768 0.060 Uiso 1 1 calc R U . . .
C16 C 0.8532(3) 0.5193(3) 0.5735(2) 0.0519(9) Uani 1 1 d . . . . .
H16 H 0.9206 0.5094 0.5760 0.062 Uiso 1 1 calc R U . . .
C15 C 0.6960(2) 0.4960(2) 0.56627(17) 0.0393(7) Uani 1 1 d . . . . .
H15 H 0.6354 0.4650 0.5631 0.047 Uiso 1 1 calc R U . . .
C17 C 0.7962(3) 0.3465(2) 0.56789(17) 0.0424(8) Uani 1 1 d . . . . .
H17A H 0.7723 0.3170 0.6031 0.051 Uiso 1 1 calc R U . . .
H17B H 0.8672 0.3325 0.5764 0.051 Uiso 1 1 calc R U . . .
C18 C 0.7407(2) 0.3040(2) 0.50143(16) 0.0354(7) Uani 1 1 d . . . . .
H18A H 0.7623 0.3357 0.4661 0.043 Uiso 1 1 calc R U . . .
H18B H 0.6694 0.3154 0.4939 0.043 Uiso 1 1 calc R U . . .
N1 N 0.51173(19) 0.73460(19) 0.46863(13) 0.0350(6) Uani 1 1 d . . . . .
N2 N 0.4385(2) 0.7256(2) 0.36136(15) 0.0474(7) Uani 1 1 d . . . . .
N3 N 0.7072(2) 0.58976(18) 0.56868(14) 0.0394(6) Uani 1 1 d . . . . .
N4 N 0.78168(19) 0.45042(18) 0.56893(14) 0.0366(6) Uani 1 1 d . . . . .
O1 O 0.48920(18) 0.68719(16) 0.64009(12) 0.0449(6) Uani 1 1 d . . . . .
O2 O 0.47865(18) 0.55334(17) 0.58244(13) 0.0478(6) Uani 1 1 d . . . . .
O3 O 0.2162(2) 0.29464(19) 0.63091(18) 0.0712(9) Uani 1 1 d . . . . .
O4 O 0.0871(2) 0.3886(2) 0.59203(14) 0.0611(7) 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'
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
_geom_angle_publ_flag
N1 Cd1 O1 113.11(9) . . y
N1 Cd1 N3 106.01(10) . . y
O1 Cd1 N3 123.84(9) . . y
N1 Cd1 O3 120.01(11) . 3 y
O1 Cd1 O3 104.17(11) . 3 y
N3 Cd1 O3 88.38(10) . 3 y
N1 Cd1 O2 95.07(9) . . y
O1 Cd1 O2 53.48(8) . . y
N3 Cd1 O2 85.26(9) . . y
O3 Cd1 O2 144.71(11) 3 . y
C2 C1 C6 118.9(3) . . ?
C2 C1 C7 120.1(3) . . ?
C6 C1 C7 121.0(3) . . ?
C1 C2 C3 121.5(3) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 H2 119.2 . . ?
C4 C3 C2 117.8(3) . . ?
C4 C3 C8 123.2(3) . . ?
C2 C3 C8 118.9(3) . . ?
C3 C4 C5 122.0(3) . . ?
C3 C4 Br1 119.4(2) . . ?
C5 C4 Br1 118.5(2) . . ?
C6 C5 C4 119.1(3) . . ?
C6 C5 H5 120.4 . . ?
C4 C5 H5 120.4 . . ?
C5 C6 C1 120.5(3) . . ?
C5 C6 H6 119.7 . . ?
C1 C6 H6 119.7 . . ?
O2 C7 O1 122.9(3) . . ?
O2 C7 C1 119.4(3) . . ?
O1 C7 C1 117.8(3) . . ?
O4 C8 O3 124.9(3) . . ?
O4 C8 C3 119.8(3) . . ?
O3 C8 C3 115.3(3) . . ?
N1 C9 N2 111.4(3) . . ?
N1 C9 H9 124.3 . . ?
N2 C9 H9 124.3 . . ?
C11 C10 N1 109.5(3) . . ?
C11 C10 H10 125.3 . . ?
N1 C10 H10 125.3 . . ?
C10 C11 N2 106.9(3) . . ?
C10 C11 H11 126.5 . . ?
N2 C11 H11 126.5 . . ?
C13 C12 N2 113.5(4) . . ?
C13 C12 H12A 108.9 . . ?
N2 C12 H12A 108.9 . . ?
C13 C12 H12B 108.9 . . ?
N2 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
C13 C13 C12 117.9(5) 2_655 . ?
C13 C13 H13A 107.8 2_655 . ?
C12 C13 H13A 107.8 . . ?
C13 C13 H13B 107.8 2_655 . ?
C12 C13 H13B 107.8 . . ?
H13A C13 H13B 107.2 . . ?
C16 C14 N3 109.5(3) . . ?
C16 C14 H14 125.2 . . ?
N3 C14 H14 125.2 . . ?
C14 C16 N4 106.6(3) . . ?
C14 C16 H16 126.7 . . ?
N4 C16 H16 126.7 . . ?
N3 C15 N4 112.2(3) . . ?
N3 C15 H15 123.9 . . ?
N4 C15 H15 123.9 . . ?
N4 C17 C18 111.3(3) . . ?
N4 C17 H17A 109.4 . . ?
C18 C17 H17A 109.4 . . ?
N4 C17 H17B 109.4 . . ?
C18 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
C17 C18 C18 111.8(3) . 7_656 ?
C17 C18 H18A 109.3 . . ?
C18 C18 H18A 109.3 7_656 . ?
C17 C18 H18B 109.3 . . ?
C18 C18 H18B 109.3 7_656 . ?
H18A C18 H18B 107.9 . . ?
C9 N1 C10 105.3(3) . . ?
C9 N1 Cd1 129.5(2) . . ?
C10 N1 Cd1 125.1(2) . . ?
C9 N2 C11 106.8(3) . . ?
C9 N2 C12 126.9(4) . . ?
C11 N2 C12 126.3(4) . . ?
C15 N3 C14 105.0(3) . . ?
C15 N3 Cd1 127.1(2) . . ?
C14 N3 Cd1 127.7(2) . . ?
C15 N4 C16 106.8(3) . . ?
C15 N4 C17 126.5(3) . . ?
C16 N4 C17 126.7(3) . . ?
C7 O1 Cd1 100.3(2) . . ?
C7 O2 Cd1 83.36(18) . . ?
C8 O3 Cd1 101.3(2) . 3_445 ?
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
Cd1 N1 2.227(3) . y
Cd1 O1 2.231(2) . y
Cd1 N3 2.237(3) . y
Cd1 O3 2.243(3) 3 y
Cd1 O2 2.604(2) . y
Br1 C4 1.898(3) . ?
C1 C2 1.386(4) . ?
C1 C6 1.393(4) . ?
C1 C7 1.500(4) . ?
C2 C3 1.396(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.379(4) . ?
C3 C8 1.518(4) . ?
C4 C5 1.385(5) . ?
C5 C6 1.383(5) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 O2 1.242(4) . ?
C7 O1 1.263(4) . ?
C8 O4 1.227(4) . ?
C8 O3 1.240(4) . ?
C9 N1 1.320(4) . ?
C9 N2 1.334(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.336(5) . ?
C10 N1 1.374(4) . ?
C10 H10 0.9300 . ?
C11 N2 1.368(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.479(7) . ?
C12 N2 1.481(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C13 1.455(9) 2_655 ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C16 1.349(5) . ?
C14 N3 1.373(4) . ?
C14 H14 0.9300 . ?
C16 N4 1.364(4) . ?
C16 H16 0.9300 . ?
C15 N3 1.315(4) . ?
C15 N4 1.332(4) . ?
C15 H15 0.9300 . ?
C17 N4 1.463(4) . ?
C17 C18 1.510(5) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C18 1.530(6) 7_656 ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
O3 Cd1 2.243(3) 3_445 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C9 H9 O2 0.93 2.37 3.266(4) 162.2 5_666
C10 H10 O4 0.93 2.58 3.173(4) 122.1 3
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C6 C1 C2 C3 0.5(5) . . . .
C7 C1 C2 C3 -179.6(3) . . . .
C1 C2 C3 C4 -2.1(5) . . . .
C1 C2 C3 C8 179.2(3) . . . .
C2 C3 C4 C5 1.7(5) . . . .
C8 C3 C4 C5 -179.6(3) . . . .
C2 C3 C4 Br1 -178.8(2) . . . .
C8 C3 C4 Br1 0.0(4) . . . .
C3 C4 C5 C6 0.2(5) . . . .
Br1 C4 C5 C6 -179.3(3) . . . .
C4 C5 C6 C1 -1.9(5) . . . .
C2 C1 C6 C5 1.5(5) . . . .
C7 C1 C6 C5 -178.4(3) . . . .
C2 C1 C7 O2 -16.2(4) . . . .
C6 C1 C7 O2 163.7(3) . . . .
C2 C1 C7 O1 163.1(3) . . . .
C6 C1 C7 O1 -17.0(4) . . . .
C4 C3 C8 O4 74.8(4) . . . .
C2 C3 C8 O4 -106.5(4) . . . .
C4 C3 C8 O3 -103.9(4) . . . .
C2 C3 C8 O3 74.8(4) . . . .
N1 C10 C11 N2 -0.3(4) . . . .
N2 C12 C13 C13 58.7(6) . . . 2_655
N3 C14 C16 N4 -0.5(5) . . . .
N4 C17 C18 C18 177.3(3) . . . 7_656
N2 C9 N1 C10 -0.5(4) . . . .
N2 C9 N1 Cd1 176.8(2) . . . .
C11 C10 N1 C9 0.5(4) . . . .
C11 C10 N1 Cd1 -177.0(2) . . . .
N1 C9 N2 C11 0.3(4) . . . .
N1 C9 N2 C12 -179.4(3) . . . .
C10 C11 N2 C9 0.0(4) . . . .
C10 C11 N2 C12 179.8(4) . . . .
C13 C12 N2 C9 -115.6(5) . . . .
C13 C12 N2 C11 64.6(6) . . . .
N4 C15 N3 C14 -0.5(4) . . . .
N4 C15 N3 Cd1 -174.9(2) . . . .
C16 C14 N3 C15 0.6(4) . . . .
C16 C14 N3 Cd1 175.0(3) . . . .
N3 C15 N4 C16 0.1(4) . . . .
N3 C15 N4 C17 179.5(3) . . . .
C14 C16 N4 C15 0.3(4) . . . .
C14 C16 N4 C17 -179.1(3) . . . .
C18 C17 N4 C15 66.7(4) . . . .
C18 C17 N4 C16 -114.1(4) . . . .
O2 C7 O1 Cd1 1.8(4) . . . .
C1 C7 O1 Cd1 -177.4(2) . . . .
O1 C7 O2 Cd1 -1.6(3) . . . .
C1 C7 O2 Cd1 177.7(3) . . . .
O4 C8 O3 Cd1 1.2(4) . . . 3_445
C3 C8 O3 Cd1 179.9(2) . . . 3_445
