Fluorescence studies and photocatalytic application for hydrogen production of ZnII and CdII complexes with isophthaloylbis(thioureas)
Schwade, Vânia Denise; Teixeira, Estefane Isis; dos Santos, Fábio Alencar; Bortolotto, Tanize; Tirloni, Bárbara; Abram, Ulrich; New Journal of Chemistry 44 (2020) 19598–19611; doi:10.1039/D0NJ03778H

data_7060120
_publ_section_title
;
 Fluorescence studies and photocatalytic application for hydrogen
 production of ZnII and CdII complexes with isophthaloylbis(thioureas)
;
_journal_issue                   45
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              19598
_journal_page_last               19611
_journal_paper_doi               10.1039/D0NJ03778H
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C40 H60 Cd2 N8 O6 S6'
_chemical_formula_sum            'C40 H60 Cd2 N8 O6 S6'
_chemical_formula_weight         1166.12
_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   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-09-10 deposited with the CCDC.	2020-10-16 downloaded from the CCDC.
;
_cell_angle_alpha                91.58(3)
_cell_angle_beta                 99.49(3)
_cell_angle_gamma                93.36(3)
_cell_formula_units_Z            1
_cell_length_a                   8.3905(17)
_cell_length_b                   10.057(2)
_cell_length_c                   15.395(3)
_cell_measurement_reflns_used    17014
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.63
_cell_measurement_theta_min      3.29
_cell_volume                     1278.2(5)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'APEX3 v2015.5-2 (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'Crystal Impact Diamond v3.2k'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0732
_diffrn_reflns_av_unetI/netI     0.0662
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10775
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.996
_diffrn_reflns_theta_min         3.294
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_exptl_absorpt_coefficient_mu    1.127
_exptl_absorpt_correction_T_max  0.8988
_exptl_absorpt_correction_T_min  0.6893
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   XSHAPE
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_description       block
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.201
_exptl_crystal_size_mid          0.185
_exptl_crystal_size_min          0.104
_refine_diff_density_max         0.802
_refine_diff_density_min         -1.081
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       0.0155(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         5000
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.962
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0436
_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^)+(0.0786P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1127
_refine_ls_wR_factor_ref         0.1156
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4164
_reflns_number_total             5000
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj03778h2.cif
_cod_data_source_block           compound_2a
_cod_database_code               7060120
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              76636