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#$Date: 2021-07-16 12:29:23 +0300 (Fri, 16 Jul 2021) $
#$Revision: 267593 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/41/1564186.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_1564186
loop_
_publ_author_name
'Xu, Jie'
'Zhu, Peizhi'
'Wang, Yue'
'Zhang, Kou-Lin'
_publ_section_title
;
 Multi-responsive luminescence sensing behaviour of a pair of
 temperature-dependent Cd(II) coordination polymers
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119852
_journal_paper_doi               10.1016/j.ica.2020.119852
_journal_volume                  511
_journal_year                    2020
_chemical_formula_moiety         'C40 H34 Br6 Cd N14 O10'
_chemical_formula_sum            'C40 H34 Br6 Cd N14 O10'
_chemical_formula_weight         1462.62
_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   mixed
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                102.011(2)
_cell_angle_beta                 93.756(2)
_cell_angle_gamma                102.4410(10)
_cell_formula_units_Z            1
_cell_length_a                   8.8896(4)
_cell_length_b                   11.6244(5)
_cell_length_c                   12.1041(6)
_cell_measurement_reflns_used    9983
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5198
_cell_measurement_theta_min      2.2224
_cell_volume                     1186.68(10)
_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-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18696
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.521
_diffrn_reflns_theta_min         1.732
_exptl_absorpt_coefficient_mu    5.584
_exptl_absorpt_correction_T_max  0.366
_exptl_absorpt_correction_T_min  0.204
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    2.047
_exptl_crystal_description       block
_exptl_crystal_F_000             710
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.522
_refine_diff_density_min         -0.981
_refine_diff_density_rms         0.145
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         5444
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0320
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0336P)²+0.7179P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0723
_refine_ls_wR_factor_ref         0.0764
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4570
_reflns_number_total             5444
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ICA-2020-511-119852.cif
_cod_data_source_block           xj2
_cod_original_cell_volume        1186.68(9)
_cod_database_code               1564186
_shelx_shelxl_version_number     2016/6
_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'
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
Br1 Br 1.04322(4) 0.71094(3) 0.26566(3) 0.03468(9) Uani 1 1 d . . . . .
Br2 Br 0.95781(4) 0.96229(3) 0.70393(3) 0.03401(9) Uani 1 1 d . . . . .
Br3 Br 0.43915(4) 0.72260(3) 0.37920(3) 0.04183(10) Uani 1 1 d . . . . .
C1 C 0.6105(4) 0.8610(3) 0.6171(3) 0.0317(7) Uani 1 1 d . . . . .
C2 C 0.7168(3) 0.8322(3) 0.5291(2) 0.0241(6) Uani 1 1 d . . . . .
C3 C 0.8762(3) 0.8660(2) 0.5570(2) 0.0232(6) Uani 1 1 d . . . . .
C4 C 0.9801(3) 0.8316(3) 0.4811(2) 0.0253(6) Uani 1 1 d . . . . .
C5 C 0.9123(3) 0.7652(2) 0.3723(2) 0.0230(6) Uani 1 1 d . . . . .
C6 C 0.7539(3) 0.7375(2) 0.3384(2) 0.0233(6) Uani 1 1 d . . . . .
C7 C 0.6575(3) 0.7686(3) 0.4193(2) 0.0241(6) Uani 1 1 d . . . . .
C8 C 0.6868(3) 0.6867(3) 0.2137(2) 0.0265(6) Uani 1 1 d . . . . .
C9 C 0.3804(4) 0.7172(3) -0.1166(3) 0.0355(7) Uani 1 1 d . . . . .
H9 H 0.398012 0.678832 -0.188449 0.043 Uiso 1 1 calc R U . . .
C10 C 0.3604(4) 0.7519(3) 0.0568(3) 0.0313(7) Uani 1 1 d . . . . .
H10 H 0.360081 0.746972 0.132487 0.038 Uiso 1 1 calc R U . . .
C11 C 0.2920(4) 0.9535(3) 0.0777(3) 0.0382(8) Uani 1 1 d . . . . .
H11A H 0.375366 1.021017 0.073192 0.046 Uiso 1 1 calc R U . . .
H11B H 0.289361 0.951260 0.157208 0.046 Uiso 1 1 calc R U . . .
C12 C 0.1403(3) 0.9748(3) 0.0328(2) 0.0268(6) Uani 1 1 d . . . . .
C13 C 0.1374(4) 1.0856(3) 0.0076(3) 0.0288(7) Uani 1 1 d . . . . .
H13 H 0.229504 1.143229 0.012124 0.035 Uiso 1 1 calc R U . . .
C14 C 0.0021(4) 0.8898(3) 0.0241(3) 0.0310(7) Uani 1 1 d . . . . .
H14 H 0.003226 0.814979 0.039873 0.037 Uiso 1 1 calc R U . . .
C15 C 0.2662(4) 0.4108(3) 0.1902(3) 0.0415(8) Uani 1 1 d . . . . .
H15 H 0.343711 0.399361 0.239366 0.050 Uiso 1 1 calc R U . . .
C16 C 0.1445(4) 0.4498(3) 0.0549(3) 0.0329(7) Uani 1 1 d . . . . .
H16 H 0.123534 0.472679 -0.012554 0.039 Uiso 1 1 calc R U . . .
C17 C 0.0402(6) 0.3382(4) 0.2923(3) 0.0577(11) Uani 1 1 d . . . . .
H17A H 0.098884 0.283784 0.314804 0.069 Uiso 1 1 calc R U . . .
H17B H -0.061540 0.289679 0.258163 0.069 Uiso 1 1 calc R U . . .
C18 C 0.0202(5) 0.4255(3) 0.3978(3) 0.0416(8) Uani 1 1 d . . . . .
C19 C 0.1391(5) 0.4747(4) 0.4819(4) 0.0639(12) Uani 1 1 d . . . . .
H19 H 0.235808 0.458539 0.471482 0.077 Uiso 1 1 calc R U . . .
C20 C -0.1199(5) 0.4513(5) 0.4169(4) 0.0676(13) Uani 1 1 d . . . . .
H20 H -0.203963 0.418655 0.360926 0.081 Uiso 1 1 calc R U . . .
Cd1 Cd 0.500000 0.500000 0.000000 0.02513(9) Uani 1 2 d S . P . .
N1 N 1.1363(3) 0.8612(3) 0.5121(2) 0.0367(6) Uani 1 1 d . . . . .
H1A H 1.197431 0.839035 0.463990 0.044 Uiso 1 1 calc R U . . .
H1B H 1.173676 0.902035 0.579628 0.044 Uiso 1 1 calc R U . . .
N2 N 0.3954(3) 0.6705(2) -0.0243(2) 0.0294(6) Uani 1 1 d . . . . .
N3 N 0.3390(3) 0.8209(2) -0.0972(2) 0.0358(6) Uani 1 1 d . . . . .
N4 N 0.3257(3) 0.8415(2) 0.0162(2) 0.0273(5) Uani 1 1 d . . . . .
N5 N 0.2891(3) 0.4489(3) 0.0963(2) 0.0339(6) Uani 1 1 d . . . . .
N6 N 0.0366(3) 0.4159(3) 0.1175(2) 0.0390(7) Uani 1 1 d . . . . .
N7 N 0.1176(3) 0.3910(2) 0.2048(2) 0.0351(6) Uani 1 1 d . . . . .
O1 O 0.6416(3) 0.5749(2) 0.17928(19) 0.0398(6) Uani 1 1 d . . . . .
O2 O 0.6810(3) 0.7644(2) 0.15852(19) 0.0401(6) Uani 1 1 d . . . . .
O3 O 0.5704(3) 0.9626(2) 0.6174(2) 0.0428(6) Uani 1 1 d . . . . .
H3 H 0.507779 0.972036 0.663273 0.064 Uiso 1 1 calc R U . . .
O4 O 0.5697(4) 0.7955(3) 0.6803(2) 0.0607(8) Uani 1 1 d . . . . .
O1W O 0.6379(3) 0.9961(2) 0.2460(2) 0.0451(6) Uani 1 1 d . . . . .
H1WB H 0.727036 1.037459 0.243754 0.068 Uiso 1 1 d R U . . .
H1WA H 0.616026 0.933813 0.189946 0.068 Uiso 1 1 d 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'
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'
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'
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
O4 C1 O3 125.0(3) . .
O4 C1 C2 122.0(3) . .
O3 C1 C2 113.0(3) . .
C3 C2 C7 118.6(3) . .
C3 C2 C1 120.6(3) . .
C7 C2 C1 120.8(3) . .
C2 C3 C4 122.8(3) . .
C2 C3 Br2 118.7(2) . .
C4 C3 Br2 118.6(2) . .
N1 C4 C5 122.6(3) . .
N1 C4 C3 121.8(3) . .
C5 C4 C3 115.6(3) . .
C6 C5 C4 123.3(3) . .
C6 C5 Br1 118.2(2) . .
C4 C5 Br1 118.4(2) . .
C7 C6 C5 118.0(3) . .
C7 C6 C8 119.8(2) . .
C5 C6 C8 121.9(2) . .
C6 C7 C2 121.5(3) . .
C6 C7 Br3 119.4(2) . .
C2 C7 Br3 119.2(2) . .
O2 C8 O1 127.2(3) . .
O2 C8 C6 114.5(3) . .
O1 C8 C6 118.2(3) . .
N3 C9 N2 114.9(3) . .
N3 C9 H9 122.6 . .
N2 C9 H9 122.6 . .
N2 C10 N4 111.0(3) . .
N2 C10 H10 124.5 . .
N4 C10 H10 124.5 . .
N4 C11 C12 113.5(2) . .
N4 C11 H11A 108.9 . .
C12 C11 H11A 108.9 . .
N4 C11 H11B 108.9 . .
C12 C11 H11B 108.9 . .
H11A C11 H11B 107.7 . .
C14 C12 C13 119.0(3) . .
C14 C12 C11 121.4(3) . .
C13 C12 C11 119.4(3) . .
C14 C13 C12 120.1(3) 2_575 .
C14 C13 H13 120.0 2_575 .
C12 C13 H13 120.0 . .
C13 C14 C12 120.9(3) 2_575 .
C13 C14 H14 119.6 2_575 .
C12 C14 H14 119.6 . .
N5 C15 N7 110.4(3) . .
N5 C15 H15 124.8 . .
N7 C15 H15 124.8 . .
N6 C16 N5 114.5(3) . .
N6 C16 H16 122.7 . .
N5 C16 H16 122.7 . .
N7 C17 C18 116.6(3) . .
N7 C17 H17A 108.1 . .
C18 C17 H17A 108.1 . .
N7 C17 H17B 108.1 . .
C18 C17 H17B 108.1 . .
H17A C17 H17B 107.3 . .
C19 C18 C20 117.3(4) . .
C19 C18 C17 120.7(4) . .
C20 C18 C17 121.8(4) . .
C18 C19 C20 121.6(4) . 2_566
C18 C19 H19 119.2 . .
C20 C19 H19 119.2 2_566 .
C18 C20 C19 121.1(4) . 2_566
C18 C20 H20 119.4 . .
C19 C20 H20 119.4 2_566 .
N5 Cd1 N5 180.0 2_665 .
N5 Cd1 O1 85.80(9) 2_665 2_665
N5 Cd1 O1 94.20(9) . 2_665
N5 Cd1 O1 94.20(9) 2_665 .
N5 Cd1 O1 85.80(9) . .
O1 Cd1 O1 180.0 2_665 .
N5 Cd1 N2 94.32(9) 2_665 .
N5 Cd1 N2 85.68(9) . .
O1 Cd1 N2 78.46(8) 2_665 .
O1 Cd1 N2 101.54(8) . .
N5 Cd1 N2 85.68(9) 2_665 2_665
N5 Cd1 N2 94.32(9) . 2_665
O1 Cd1 N2 101.54(8) 2_665 2_665
O1 Cd1 N2 78.46(8) . 2_665
N2 Cd1 N2 180.0 . 2_665
C4 N1 H1A 120.0 . .
C4 N1 H1B 120.0 . .
H1A N1 H1B 120.0 . .
C10 N2 C9 102.5(2) . .
C10 N2 Cd1 126.6(2) . .
C9 N2 Cd1 130.3(2) . .
C9 N3 N4 102.4(2) . .
C10 N4 N3 109.2(2) . .
C10 N4 C11 128.9(3) . .
N3 N4 C11 121.6(3) . .
C15 N5 C16 102.8(3) . .
C15 N5 Cd1 135.6(2) . .
C16 N5 Cd1 121.6(2) . .
C16 N6 N7 102.6(3) . .
C15 N7 N6 109.6(3) . .
C15 N7 C17 128.2(3) . .
N6 N7 C17 121.8(3) . .
C8 O1 Cd1 117.9(2) . .
C1 O3 H3 109.5 . .
H1WB O1W H1WA 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 C5 1.895(3) .
Br2 C3 1.896(3) .
Br3 C7 1.900(3) .
C1 O4 1.206(4) .
C1 O3 1.305(4) .
C1 C2 1.503(4) .
C2 C3 1.385(4) .
C2 C7 1.387(4) .
C3 C4 1.405(4) .
C4 N1 1.364(4) .
C4 C5 1.403(4) .
C5 C6 1.388(4) .
C6 C7 1.386(4) .
C6 C8 1.530(4) .
C8 O2 1.238(4) .
C8 O1 1.246(4) .
C9 N3 1.315(4) .
C9 N2 1.351(4) .
C9 H9 0.9300 .
C10 N2 1.317(4) .
C10 N4 1.325(4) .
C10 H10 0.9300 .
C11 N4 1.460(4) .
C11 C12 1.509(4) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 C14 1.384(4) .
C12 C13 1.388(4) .
C13 C14 1.379(4) 2_575
C13 H13 0.9300 .
C14 H14 0.9300 .
C15 N5 1.315(4) .
C15 N7 1.321(5) .
C15 H15 0.9300 .
C16 N6 1.306(4) .
C16 N5 1.352(4) .
C16 H16 0.9300 .
C17 N7 1.469(4) .
C17 C18 1.504(5) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 C19 1.355(6) .
C18 C20 1.365(6) .
C19 C20 1.386(6) 2_566
C19 H19 0.9300 .
C20 H20 0.9300 .
Cd1 N5 2.307(3) 2_665
Cd1 N5 2.307(3) .
Cd1 O1 2.331(2) 2_665
Cd1 O1 2.331(2) .
Cd1 N2 2.425(2) .
Cd1 N2 2.425(2) 2_665
N1 H1A 0.8600 .
N1 H1B 0.8600 .
N3 N4 1.361(4) .
N6 N7 1.355(4) .
O3 H3 0.8200 .
O1W H1WB 0.8392 .
O1W H1WA 0.8605 .
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
N1 H1A Br3 0.86 2.91 3.713(3) 156.3 1_655
N1 H1B O1W 0.86 2.51 3.336(4) 161.1 2_776
O1W H1WB Br2 0.84 2.83 3.516(2) 140.1 2_776
O3 H3 O1W 0.82 1.80 2.617(3) 173.2 2_676
C16 H16 N6 0.93 2.56 3.374(4) 146.2 2_565
C17 H17A Br2 0.97 2.75 3.506(4) 134.9 2_666
