Organic‒inorganic hybrid tetrachlorocadmates as promising fluorescent agents for cross-linked polyurethanes: synthesis, crystal structures and extended performance analysis
Vassilyeva, Olga Yu.; Buvaylo, Elena A.; Lobko, Yevheniia V.; Linnik, Rostyslav P.; Kokozay, Vladimir N.; Skelton, Brian W.; RSC Advances 11 (2021) 7713–7722; doi:10.1039/D0RA10787E

data_7242293
_publ_section_title
;
 Organic--inorganic hybrid tetrachlorocadmates as promising fluorescent
 agents for cross-linked polyurethanes: synthesis, crystal structures and
 extended performance analysis
;
_journal_issue                   13
_journal_name_full               'RSC Advances'
_journal_page_first              7713
_journal_page_last               7722
_journal_paper_doi               10.1039/D0RA10787E
_journal_volume                  11
_journal_year                    2021
_chemical_formula_moiety         '2(C13 H12 N3), Cd Cl4'
_chemical_formula_sum            'C26 H24 Cd Cl4 N6'
_chemical_formula_weight         674.71
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc23rgfs
_audit_creation_date             2019-10-12T08:12:00-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2019-10-12 deposited with the CCDC.	2021-02-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.998(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.5133(2)
_cell_length_b                   15.9736(6)
_cell_length_c                   22.5132(8)
_cell_measurement_reflns_used    7405
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.3428
_cell_measurement_theta_min      3.3947
_cell_volume                     2691.64(16)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies, Version 1.171.35.21 
;
_computing_data_collection
;
        CrysAlisPro, Agilent Technologies, Version 1.171.35.21 
;
_computing_data_reduction
;
        CrysAlisPro, Agilent Technologies, Version 1.171.35.21 
;
_computing_molecular_graphics    'Diamond (Brandenburg, K., (1999)'
_computing_publication_material  'WinGX Farrugia, L. J. (1999)'
_computing_structure_refinement  'SHELXL-2017 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4738
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Oxford Diffraction Gemini diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0652639
_diffrn_orient_matrix_UB_12      0.0288889
_diffrn_orient_matrix_UB_13      0.0082377
_diffrn_orient_matrix_UB_21      0.0677494
_diffrn_orient_matrix_UB_22      0.0302338
_diffrn_orient_matrix_UB_23      0.0067887
_diffrn_orient_matrix_UB_31      -0.0112717
_diffrn_orient_matrix_UB_32      0.0148328
_diffrn_orient_matrix_UB_33      -0.0297966
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0612
_diffrn_reflns_av_unetI/netI     0.1231
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            29999
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.998
_diffrn_reflns_theta_min         3.402
_exptl_absorpt_coefficient_mu    1.237
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.767
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
      CrysAlisPro, Agilent Technologies.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_description       needle
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.942
_refine_diff_density_min         -0.8
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         8604
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0627
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+33.4690P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1328
_refine_ls_wR_factor_ref         0.1411
_reflns_Friedel_coverage         0
_reflns_number_gt                7181
_reflns_number_total             8604
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ra10787e2.cif
_cod_data_source_block           lv4825
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7242293
_shelx_res_checksum              76769