Synthesis, band structure and multi-responsive luminescence sensing behavior of two Cd(II) coordination polymers
Xu, Jie; Zhu, Peizhi; Wang, Yue; Zhang, Kou-Lin; Inorganica Chimica Acta 503 (2020) 119376–; doi:10.1016/j.ica.2019.119376

data_1565283
_publ_section_title
;
 Synthesis, band structure and multi-responsive luminescence sensing
 behavior of two Cd(II) coordination polymers
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119376
_journal_paper_doi               10.1016/j.ica.2019.119376
_journal_volume                  503
_journal_year                    2020
_chemical_formula_moiety         'C36 H38 Br3 Cd N9 O8'
_chemical_formula_sum            'C36 H38 Br3 Cd N9 O8'
_chemical_formula_weight         1076.86
_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                98.909(5)
_cell_angle_beta                 93.742(5)
_cell_angle_gamma                100.491(5)
_cell_formula_units_Z            2
_cell_length_a                   8.8591(14)
_cell_length_b                   12.5240(19)
_cell_length_c                   18.721(3)
_cell_measurement_reflns_used    9955
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.3766
_cell_measurement_theta_min      2.3489
_cell_volume                     2008.4(5)
_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 0.996
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0771
_diffrn_reflns_av_unetI/netI     0.0882
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            29999
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.518
_diffrn_reflns_theta_min         1.678
_exptl_absorpt_coefficient_mu    3.590
_exptl_absorpt_correction_T_max  0.563
_exptl_absorpt_correction_T_min  0.445
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.781
_exptl_crystal_description       block
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.026
_refine_diff_density_min         -0.759
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         9185
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0841
_refine_ls_R_factor_gt           0.0469
_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^)+(0.0387P)^2^+1.2770P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0939
_refine_ls_wR_factor_ref         0.1054
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6528
_reflns_number_total             9185
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            complex1.cif
_cod_data_source_block           1
_cod_database_code               1565283
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              27250
_shelx_hkl_checksum              71761