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_7708527
_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         'C36 H72 Ba2 N4 S8'
_chemical_formula_sum            'C36 H72 Ba2 N4 S8'
_chemical_formula_weight         1092.13
_chemical_name_systematic        'barium N,N'-diisobutyldithiocarbamate'
_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-2018/3
_audit_update_record
;
2021-08-19 deposited with the CCDC.	2021-10-01 downloaded from the CCDC.
;
_cell_angle_alpha                104.395(3)
_cell_angle_beta                 104.143(3)
_cell_angle_gamma                100.801(3)
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_cell_length_b                   15.3903(12)
_cell_length_c                   16.1262(12)
_cell_measurement_reflns_used    1890
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.645
_cell_measurement_theta_min      1.883
_cell_volume                     2600.2(4)
_computing_cell_refinement       'APEX3 v2019.11.0'
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_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.998
_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
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_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_h_min       -16
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_diffrn_reflns_limit_k_min       -22
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_diffrn_reflns_number            86389
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.645
_diffrn_reflns_theta_min         1.883
_exptl_absorpt_coefficient_mu    1.853
_exptl_absorpt_correction_T_max  0.801
_exptl_absorpt_correction_T_min  0.451
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_description       rod
_exptl_crystal_F_000             1112
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: tetrahydrofuran, diethyl ether'
_exptl_crystal_size_max          0.511
_exptl_crystal_size_mid          0.143
_exptl_crystal_size_min          0.125
_refine_diff_density_max         0.855
_refine_diff_density_min         -0.865
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0245
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0109P)^2^+1.1752P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0474
_refine_ls_wR_factor_ref         0.0508
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13489
_reflns_number_total             16021
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           Mo_C_SC_012_Final
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_shelx_estimated_absorpt_t_min   0.451
_shelx_estimated_absorpt_t_max   0.801
_shelx_res_checksum              2646
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