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_7242294
_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(C8 H9 N2), Cd Cl4'
_chemical_formula_sum            'C16 H18 Cd Cl4 N4'
_chemical_formula_weight         520.54
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc23rms9
_audit_creation_date             2015-03-24T08:23:15-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2019-10-14 deposited with the CCDC.	2021-02-08 downloaded from the CCDC.
;
_cell_angle_alpha                99.055(3)
_cell_angle_beta                 110.834(4)
_cell_angle_gamma                90.861(3)
_cell_formula_units_Z            2
_cell_length_a                   9.4184(3)
_cell_length_b                   10.7646(4)
_cell_length_c                   10.7332(4)
_cell_measurement_reflns_used    13232
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      37.963
_cell_measurement_theta_min      2.464
_cell_volume                     1001.39(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 
;
_computing_molecular_graphics    'Diamond (Brandenburg, K., (1999)'
_computing_publication_material  'WinGX Farrugia, L. J. (1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4738
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Gemini diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0764653
_diffrn_orient_matrix_UB_12      0.022543
_diffrn_orient_matrix_UB_13      -0.0167352
_diffrn_orient_matrix_UB_21      0.0183692
_diffrn_orient_matrix_UB_22      -0.0373523
_diffrn_orient_matrix_UB_23      0.0423687
_diffrn_orient_matrix_UB_31      -0.0187161
_diffrn_orient_matrix_UB_32      -0.0570438
_diffrn_orient_matrix_UB_33      -0.0490341
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_unetI/netI     0.0636
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            38485
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        37
_diffrn_reflns_theta_max         38.882
_diffrn_reflns_theta_min         1.921
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.631
_exptl_absorpt_correction_T_max  0.905
_exptl_absorpt_correction_T_min  0.709
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies
     
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_description       plate
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.065
_refine_diff_density_max         1.603
_refine_diff_density_min         -0.796
_refine_diff_density_rms         0.13
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         11183
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.056
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0327P)^2^+0.4311P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0761
_refine_ls_wR_factor_ref         0.0847
_reflns_number_gt                8856
_reflns_number_total             11183
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ra10787e2.cif
_cod_data_source_block           lv737
_cod_database_code               7242294
_shelx_res_checksum              9192