Multiresponsive chemosensing and photocatalytic properties of three luminescent coordination polymers derived from bifunctional 1,1'-Di(4-carbonylphenyl)-2,2'-biimidazoline ligand
Wang, Jun; Chen, Ning-Ning; Qian, Jin; Chen, Xuanrong; Zhang, Xin-Yue; Fan, Liming; CrystEngComm  (2020) –; doi:10.1039/D0CE00814A

data_7241128
_publ_section_title
;
 Multiresponsive chemosensing and photocatalytic properties of three
 luminescent coordination polymers derived from bifunctional
 1,1'-Di(4-carbonylphenyl)-2,2'-biimidazoline ligand
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00814A
_journal_year                    2020
_chemical_formula_moiety         'C63 H43 Cd4 Cl2 N13 O13'
_chemical_formula_sum            'C63 H43 Cd4 Cl2 N13 O13'
_chemical_formula_weight         1710.65
_space_group_crystal_system      hexagonal
_space_group_IT_number           169
_space_group_name_Hall           'P 61'
_space_group_name_H-M_alt        'P 61'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-04-18 deposited with the CCDC.	2020-08-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   16.2489(13)
_cell_length_b                   16.2489(13)
_cell_length_c                   45.5303(17)
_cell_measurement_reflns_used    3762
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      25.54
_cell_measurement_theta_min      2.01
_cell_volume                     10410.7(12)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2008)'
_computing_publication_material  'SHELXTL (Bruker, 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXTL (Bruker, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0062
_diffrn_reflns_av_unetI/netI     0.0165
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            131929
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.844
_exptl_absorpt_coefficient_mu    1.355
_exptl_absorpt_correction_T_max  0.80
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2008'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_description       block
_exptl_crystal_F_000             5052
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.180
_refine_diff_density_max         1.723
_refine_diff_density_min         -0.897
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.05(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     853
_refine_ls_number_reflns         12230
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0317
_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/[\s^2^(Fo^2^)+(0.09P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1034
_refine_ls_wR_factor_ref         0.1037
_reflns_Friedel_coverage         0.973
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                12080
_reflns_number_total             12230
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce00814a2.cif
_cod_data_source_block           sx
_cod_original_cell_volume        10411(2)
_cod_database_code               7241128
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.773
_shelx_estimated_absorpt_t_max   0.793
_shelx_res_checksum              21532
_shelx_fab_checksum              10693