Monomeric and dimeric cadmium(II) complexes of S-alkyl/aryl dithiocarbazate as single-source precursors for cadmium sulfide nanoparticles: An experimental, theoretical interpretation in the stability of precursor and visible light dye degradation study
Santra, Ananyakumari; Brandao, Paula; Mondal, Gopinath; Bera, Pradip; Jana, Abhimanyu; Bhattacharyya, Indranil; Pramanik, Chandana; Bera, Pulakesh; Inorganica Chimica Acta 501 (2020) 119315–; doi:10.1016/j.ica.2019.119315

data_1565556
_publ_section_title
;
 Monomeric and dimeric cadmium(II) complexes of S-alkyl/aryl
 dithiocarbazate as single-source precursors for cadmium sulfide
 nanoparticles: An experimental, theoretical interpretation in the
 stability of precursor and visible light dye degradation study
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119315
_journal_paper_doi               10.1016/j.ica.2019.119315
_journal_volume                  501
_journal_year                    2020
_chemical_formula_sum            'C30 H28 Cd2 Cl2 N6 S4'
_chemical_formula_weight         896.52
_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-2013
_cell_angle_alpha                72.562(2)
_cell_angle_beta                 74.696(2)
_cell_angle_gamma                72.819(2)
_cell_formula_units_Z            1
_cell_length_a                   9.1658(5)
_cell_length_b                   9.2721(5)
_cell_length_c                   10.7922(6)
_cell_measurement_reflns_used    435
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.26
_cell_measurement_theta_min      2.93
_cell_volume                     820.36(8)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            19905
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.210
_diffrn_reflns_theta_min         2.370
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.746
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6603
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Bronze
_exptl_crystal_density_diffrn    1.815
_exptl_crystal_description       Block
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         4436
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0202
_refine_ls_R_factor_gt           0.0180
_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^)+(0.0185P)^2^+0.4368P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0433
_refine_ls_wR_factor_ref         0.0442
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4126
_reflns_number_total             4436
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ICA-2020-501-119315.cif
_cod_data_source_block           f2
_cod_database_code               1565556
_shelx_estimated_absorpt_t_min   0.605
_shelx_estimated_absorpt_t_max   0.845
_shelxl_version_number           2013-4
_shelx_res_checksum              54742
_shelx_hkl_checksum              99550