Barium and titanium dithiocarbamates as precursors for colloidal nanocrystals of emerging optoelectronic materials.
Ingram, Nicole E.; Jordan, Brian J.; Donnadieu, Bruno; Creutz, Sidney E.; Dalton transactions (Cambridge, England : 2003)  (2021) –; doi:10.1039/d1dt03018c

data_7708528
_publ_section_title
;
 Barium and titanium dithiocarbamates as precursors for colloidal
 nanocrystals of emerging optoelectronic materials.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d1dt03018c
_journal_year                    2021
_chemical_formula_moiety         'C50 H100 Ba3 N6 O2 S12'
_chemical_formula_sum            'C50 H100 Ba3 N6 O2 S12'
_chemical_formula_weight         1614.09
_chemical_name_systematic        'barium N,N'-diisopropyldithiocarbamate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-08-19 deposited with the CCDC.	2021-10-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.991(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.5911(7)
_cell_length_b                   23.6067(12)
_cell_length_c                   22.2683(12)
_cell_measurement_reflns_used    1569
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.282
_cell_measurement_theta_min      1.943
_cell_volume                     7373.5(7)
_computing_cell_refinement       'APEX3 v2019.1.0'
_computing_data_collection       'APEX3 v2019.1.0'
_computing_data_reduction        'Saint, APEX v2019.1.0.'
_computing_molecular_graphics    'Mercury V.4.2.0,POV-Ray v 3.7'
_computing_publication_material  'APEX3 v2019.1.0'
_computing_structure_refinement  SHELXTL-2018/3
_computing_structure_solution    SHELXT
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker AXS D8 Venture  '
_diffrn_measurement_method       'profile data from \q/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1398
_diffrn_reflns_av_unetI/netI     0.0777
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            123164
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         1.943
_exptl_absorpt_coefficient_mu    1.961
_exptl_absorpt_correction_T_max  0.868
_exptl_absorpt_correction_T_min  0.438
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_description       needle
_exptl_crystal_F_000             3272
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: tetrahydrofuran, diethyl ether'
_exptl_crystal_size_max          0.504
_exptl_crystal_size_mid          0.091
_exptl_crystal_size_min          0.074
_refine_diff_density_max         1.261
_refine_diff_density_min         -1.368
_refine_diff_density_rms         0.138
_refine_ls_extinction_coef       0.000076(17)
_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   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     858
_refine_ls_number_reflns         18293
_refine_ls_number_restraints     635
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0994
_refine_ls_R_factor_gt           0.0483
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0195P)^2^+16.4116P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0759
_refine_ls_wR_factor_ref         0.0887
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11459
_reflns_number_total             18293
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt03018c2.cif
_cod_data_source_block           c_sc_002_final
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7708528
_shelx_estimated_absorpt_t_min   0.438
_shelx_estimated_absorpt_t_max   0.868
_shelx_res_checksum              1326
_shelx_hkl_checksum              36610