Three AIE-ligand-based Cu(i) coordination polymers: synthesis, structures and luminescence sensing of TNP
Zhang, Jinfang; Xia, Hongchen; Ren, Simeng; Jia, Wen; Zhang, Chi; New Journal of Chemistry 44 (2020) 5285–5292; doi:10.1039/D0NJ00207K

data_7059376
_publ_section_title
;
 Three AIE-ligand-based Cu(i) coordination polymers: synthesis, structures
 and luminescence sensing of TNP
;
_journal_issue                   14
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              5285
_journal_page_last               5292
_journal_paper_doi               10.1039/D0NJ00207K
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C52 H38 Cu2 N6 O S'
_chemical_formula_sum            'C52 H38 Cu2 N6 O S'
_chemical_formula_weight         922.02
_chemical_name_common
Catena-[4,4'-((9H-fluoren-9-ylidene)methylene)dipyridine-Copper(I)]
_space_group_crystal_system      orthorhombic
_space_group_IT_number           66
_space_group_name_Hall           '-C 2 2c'
_space_group_name_H-M_alt        'C c c m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2015/6
_audit_update_record
;
2020-01-13 deposited with the CCDC.	2020-03-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.762(2)
_cell_length_b                   21.7317(16)
_cell_length_c                   9.6199(10)
_cell_measurement_reflns_used    5620
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.4039
_cell_measurement_theta_min      2.9605
_cell_volume                     4549.5(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            16965
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.161
_diffrn_reflns_theta_min         1.324
_exptl_absorpt_coefficient_mu    1.026
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6382
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   0.7454
_exptl_transmission_factor_min   0.6382
_refine_diff_density_max         0.997
_refine_diff_density_min         -0.821
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     180
_refine_ls_number_reflns         2179
_refine_ls_number_restraints     67
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0680
_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^)+(0.1225P)^2^+15.9291P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1942
_refine_ls_wR_factor_ref         0.1952
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2129
_reflns_number_total             2179
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj00207k2.cif
_cod_data_source_block           A
_cod_depositor_comments
;Adding full bibliography for 7059375--7059377.cif.

 Adding full bibliography for 7059375--7059377.cif.
;
_cod_database_code               7059376
_shelx_shelxl_version_number     2015/6
_shelx_estimated_absorpt_t_min   0.6382
_shelx_estimated_absorpt_t_max   0.7454
_shelx_res_checksum              80737