Impact of substituents on the crystal structures and anti-leishmanial activity of new homoleptic Bi(iii) dithiocarbamates
Anamika, Anamika; Singh, Rajan; Manar, Krishna K.; Yadav, Chote Lal; Kumar, Akhilesh; Singh, Rakesh K.; Drew, Michael. G. B.; Singh, Nanhai; New Journal of Chemistry 43 (2019) 16921–; doi:10.1039/C9NJ04477A

data_7058864
_publ_section_title
;
 Impact of substituents on the crystal structures and anti-leishmanial
 activity of new homoleptic Bi(iii) dithiocarbamates
;
_journal_issue                   43
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              16921
_journal_paper_doi               10.1039/C9NJ04477A
_journal_volume                  43
_journal_year                    2019
_chemical_formula_sum            'C48 H54 Bi N9 S6'
_chemical_formula_weight         1158.34
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-09-25 deposited with the CCDC.    2019-10-03 downloaded from the CCDC.
;
_cell_angle_alpha                101.351(8)
_cell_angle_beta                 103.308(8)
_cell_angle_gamma                104.784(8)
_cell_formula_units_Z            2
_cell_length_a                   11.3316(9)
_cell_length_b                   15.2459(15)
_cell_length_c                   16.1179(14)
_cell_measurement_reflns_used    14899
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.500
_cell_measurement_theta_min      3.470
_cell_volume                     2521.6(4)
_computing_cell_refinement       'Crysalis, Oxford Diffraction'
_computing_data_collection       'Crysalis, Oxford Diffraction'
_computing_data_reduction        'Crysalis, Oxford Diffraction'
_computing_molecular_graphics    PLATON(Spek,2004)
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'SHELXL-2016/6, PLATON, WINGX (Ferrugia, 2012)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Oxford Diffaction X-Calibor System'
_diffrn_measurement_method       '321 frames, counting time 10 s.'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0910
_diffrn_reflns_av_unetI/netI     0.1919
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14899
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         3.470
_diffrn_standards_decay_%        n/a
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_exptl_absorpt_coefficient_mu    3.787
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.773
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSPACK, Oxford Diffraction Ltd'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_description       block
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.551
_refine_diff_density_min         -1.621
_refine_diff_density_rms         0.209
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.909
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         11220
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      0.909
_refine_ls_R_factor_all          0.1715
_refine_ls_R_factor_gt           0.0729
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1122P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1619
_refine_ls_wR_factor_ref         0.2323
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5550
_reflns_number_total             11220
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj04477a2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7058863--7058868.cif.'
_cod_database_code               7058864
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              49613