Synthesis, crystalline structures and photophysical properties of new cadmium iodide complexes with thiocarbamoyl-pyrazoline ligands
Rosa, Persiely P.; Laranjeira, Guilherme B.; Favarin, Lis R.V.; Pizzuti, Lucas; Júnior, Amilcar M.; Pinto, L.M.C.; Gatto, Claudia C.; Caires, Anderson R.L.; Oliveira, Carolina G.; Deflon, Victor M.; Casagrande, Gleison Antônio; Inorganica Chimica Acta 483 (2018) 293–298; doi:10.1016/j.ica.2018.08.038

data_1563851
_publ_section_title
;
 Synthesis, crystalline structures and photophysical properties of new
 cadmium iodide complexes with thiocarbamoyl-pyrazoline ligands
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              293
_journal_page_last               298
_journal_paper_doi               10.1016/j.ica.2018.08.038
_journal_volume                  483
_journal_year                    2018
_chemical_formula_moiety         'C34 H34 Cd I2 N6 O2 S2'
_chemical_formula_sum            'C34 H34 Cd I2 N6 O2 S2'
_chemical_formula_weight         988.99
_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
_cell_angle_alpha                68.392(3)
_cell_angle_beta                 83.373(5)
_cell_angle_gamma                81.249(5)
_cell_formula_units_Z            4
_cell_length_a                   11.0532(9)
_cell_length_b                   17.2190(17)
_cell_length_c                   21.5300(17)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_measurement_wavelength     0.71073
_cell_volume                     3757.5(6)
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.958
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_unetI/netI     0.0698
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            50791
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.614
_diffrn_reflns_theta_min         1.019
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.374
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.748
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1928
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_refine_diff_density_max         3.41
_refine_diff_density_min         -1.252
_refine_diff_density_rms         0.237
_refine_ls_extinction_coef       0.0015(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     848
_refine_ls_number_reflns         15093
_refine_ls_number_restraints     150
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.1261
_refine_ls_R_factor_gt           0.083
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1241P)^2^+39.2565P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2376
_refine_ls_wR_factor_ref         0.2715
_reflns_Friedel_coverage         0
_reflns_number_gt                9605
_reflns_number_total             15093
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ICA-2018-483-293.cif
_cod_data_source_block           3
_cod_depositor_comments
;

2022-04-28
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C68 H68 Br0 Cd2 Cl0 I4 N12 O4 S4'
_cod_original_formula_weight         1977.98
_cod_original_formula_moiety         'C68  N12  O4  S4  Cl0  Cd2  Br0  H68  I4'
_cod_original_formula_units_Z            2
_cod_database_code               1563851
_shelx_estimated_absorpt_t_min   0.675
_shelx_estimated_absorpt_t_max   0.954