Synthesis, Structural, Thermal, and Hirshfeld Surface Analysis of In(III) Tris (N-Methyl-N-Phenyl Dithiocarbamate)
Ferjani, Hela; Onwudiwe, Damian C.; Inorganics 10 (2022) 146–; doi:10.3390/inorganics10100146

data_1567737
_publ_section_title
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 Synthesis, Structural, Thermal, and Hirshfeld Surface Analysis of In(III)
 Tris (N-Methyl-N-Phenyl Dithiocarbamate)
;
_journal_issue                   10
_journal_name_full               Inorganics
_journal_page_first              146
_journal_paper_doi               10.3390/inorganics10100146
_journal_volume                  10
_journal_year                    2022
_chemical_formula_sum            'C24 H24 In N3 S6'
_chemical_formula_weight         661.64
_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
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2016/6
_audit_update_record
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2022-07-06 # Formatted by publCIF

;
_cell_angle_alpha                62.209(2)
_cell_angle_beta                 76.315(2)
_cell_angle_gamma                72.310(3)
_cell_formula_units_Z            4
_cell_length_a                   14.6017(18)
_cell_length_b                   14.9653(18)
_cell_length_c                   15.3953(18)
_cell_measurement_reflns_used    9385
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.503
_cell_measurement_theta_min      2.390
_cell_volume                     2817.4(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    OLEX2
_computing_publication_material  'OLEX2 & PLATON'
_computing_structure_refinement  'SHELXL-2016 (Sheldrick 2015)'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0687
_diffrn_reflns_av_unetI/netI     0.0576
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_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            57388
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.702
_diffrn_reflns_theta_min         1.505
_exptl_absorpt_coefficient_mu    1.302
_exptl_absorpt_correction_T_max  0.0439
_exptl_absorpt_correction_T_min  0.0242
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_description       block
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.195
_exptl_crystal_size_mid          0.158
_exptl_crystal_size_min          0.134
_refine_diff_density_max         3.223
_refine_diff_density_min         -0.702
_refine_diff_density_rms         0.234
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     607
_refine_ls_number_reflns         10615
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0534
_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^)+(0.0958P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1497
_refine_ls_wR_factor_ref         0.1592
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8571
_reflns_number_total             10615
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            inorganics-1897810-supplementary.cif
_cod_data_source_block           INL1_0m
_cod_database_code               1567737
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.785
_shelx_estimated_absorpt_t_max   0.845
_exptl_absorpt_special_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.0782 before and 0.0703 after correction. The Ratio of 
minimum to maximum transmission is 0.9130. The \l/2 correction factor 
is 0.00150.
;
_shelx_res_checksum              38238
_shelx_hkl_checksum              46330
_publcif_funding_html
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