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_1563849
_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         'C32 H28 N6 F2 S2 Cd I2'
_chemical_formula_sum            'C32 H28 Cd F2 I2 N6 S2'
_chemical_formula_weight         964.92
_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                69.448(2)
_cell_angle_beta                 82.838(2)
_cell_angle_gamma                81.129(3)
_cell_formula_units_Z            4
_cell_length_a                   10.9634(5)
_cell_length_b                   17.2987(7)
_cell_length_c                   20.4650(8)
_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                     3580.3(3)
_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 1
_diffrn_measured_fraction_theta_max 0.984
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0689
_diffrn_reflns_av_unetI/netI     0.0627
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            54683
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.781
_diffrn_reflns_theta_min         1.066
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.493
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.79
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.504
_exptl_crystal_size_mid          0.203
_exptl_crystal_size_min          0.114
_refine_diff_density_max         2.945
_refine_diff_density_min         -1.391
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     811
_refine_ls_number_reflns         13537
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0939
_refine_ls_R_factor_gt           0.058
_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^)+(0.0909P)^2^+0.2563P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1442
_refine_ls_wR_factor_ref         0.1702
_reflns_Friedel_coverage         0
_reflns_number_gt                8847
_reflns_number_total             13537
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ICA-2018-483-293.cif
_cod_data_source_block           1
_cod_depositor_comments
;

2022-04-28
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C64 H56 Cd2 F4 I4 N12 S4'
_cod_original_formula_weight         1929.84
_cod_original_formula_moiety         'C64  H56  N12  F4  S4  Cd2  I4'
_cod_original_formula_units_Z            2
_cod_database_code               1563849
_shelx_estimated_absorpt_t_min   0.366
_shelx_estimated_absorpt_t_max   0.764