Multi-responsive luminescence sensing behaviour of a pair of temperature-dependent Cd(II) coordination polymers
Xu, Jie; Zhu, Peizhi; Wang, Yue; Zhang, Kou-Lin; Inorganica Chimica Acta 511 (2020) 119852–; doi:10.1016/j.ica.2020.119852

data_1564185
_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         'C28 H26 Br6 Cd N8 O12'
_chemical_formula_sum            'C28 H26 Br6 Cd N8 O12'
_chemical_formula_weight         1258.38
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 92.361(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.0546(3)
_cell_length_b                   14.8826(7)
_cell_length_c                   21.5386(11)
_cell_measurement_reflns_used    5098
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4149
_cell_measurement_theta_min      2.3357
_cell_volume                     1939.16(17)
_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 0.976
_diffrn_measured_fraction_theta_max 0.979
_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  0.0371
_diffrn_reflns_av_unetI/netI     0.0549
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            9744
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.459
_diffrn_reflns_theta_min         2.336
_exptl_absorpt_coefficient_mu    6.814
_exptl_absorpt_correction_T_max  0.256
_exptl_absorpt_correction_T_min  0.198
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    2.155
_exptl_crystal_description       block
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.157
_refine_diff_density_min         -1.938
_refine_diff_density_rms         0.172
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     260
_refine_ls_number_reflns         4332
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0473
_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/[\s^2^(Fo^2^)+(0.0792P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1234
_refine_ls_wR_factor_ref         0.1324
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3385
_reflns_number_total             4332
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ICA-2020-511-119852.cif
_cod_data_source_block           xj
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1564185
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              39865
_shelx_hkl_checksum              68471