Chalcogen stabilized trimetallic clusters: synthesis, structures, and bonding of [(Cp*M)<sub>3</sub>(E)<sub>6+m</sub>(BH)<sub>n</sub>] (M = Nb or Ta; E = S or Se; m = 0 or 1 or 2; n = 0 or 1).
Kar, Sourav; Bairagi, Subhash; Saha, Koushik; Raghavendra, Beesam; Ghosh, Sundargopal; Dalton transactions (Cambridge, England : 2003) 48 (2019) 4203–4210; doi:10.1039/c8dt05061a

data_7049162
_publ_section_title
;
 Chalcogen stabilized trimetallic clusters: synthesis, structures, and
 bonding of [(Cp*M)<sub>3</sub>(E)<sub>6+m</sub>(BH)<sub>n</sub>] (M = Nb
 or Ta; E = S or Se; m = 0 or 1 or 2; n = 0 or 1).
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4203
_journal_page_last               4210
_journal_paper_doi               10.1039/c8dt05061a
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C30 Nb3 S6'
_chemical_formula_weight         831.39
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2018-12-21 deposited with the CCDC.    2019-02-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   20.2903(12)
_cell_length_b                   20.2903(12)
_cell_length_c                   15.0268(10)
_cell_measurement_reflns_used    2197
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.809
_cell_measurement_theta_min      2.36
_cell_volume                     5357.6(6)
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_molecular_graphics
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker axs kappa apex2 CCD diffractometer'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0841
_diffrn_reflns_av_unetI/netI     0.1424
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6101
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.809
_diffrn_reflns_theta_min         1.783
_exptl_absorpt_coefficient_mu    1.338
_exptl_absorpt_correction_T_max  0.875
_exptl_absorpt_correction_T_min  0.825
_exptl_absorpt_process_details   'SADABS (Bruker, 1999)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_description       flake
_exptl_crystal_F_000             2394
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         4.538
_refine_diff_density_min         -2.308
_refine_diff_density_rms         0.400
_refine_ls_extinction_coef       0.0014(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.241
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         2545
_refine_ls_number_restraints     1106
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.2374
_refine_ls_R_factor_gt           0.1562
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1828P)^2^+179.2492P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4160
_refine_ls_wR_factor_ref         0.4604
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1273
_reflns_number_total             2545
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt05061a2.cif
_cod_data_source_block           BABU
_cod_depositor_comments
'Adding full bibliography for 7049161--7049163.cif.'
_cod_original_cell_volume        5357.6(7)
_cod_database_code               7049162
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.824
_shelx_estimated_absorpt_t_max   0.878
_shelx_res_checksum              4568