Insertion of CS<sub>2</sub> into the Mg-H bond: synthesis and structural characterization of the magnesium dithioformate complex, [Tism<sup>Pr<sup>i</sup>Benz</sup>]Mg(κ<sup>2</sup>-S<sub>2</sub>CH).
Rauch, Michael; Parkin, Gerard; Dalton transactions (Cambridge, England : 2003) 47 (2018) 12596–12605; doi:10.1039/c8dt01947a

data_7046879
_publ_section_title
;
 Insertion of CS<sub>2</sub> into the Mg-H bond: synthesis and structural
 characterization of the magnesium dithioformate complex,
 [Tism<sup>Pr<sup>i</sup>Benz</sup>]Mg(\k<sup>2</sup>-S<sub>2</sub>CH).
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12596
_journal_page_last               12605
_journal_paper_doi               10.1039/c8dt01947a
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C44 H58 Mg N6 S2 Si3'
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_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-05-11 deposited with the CCDC.
2018-06-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_length_c                   12.4507(7)
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_cell_volume                     2235.7(2)
_computing_cell_refinement       'Bruker SAINT'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      158(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_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  0.0612
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       17
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_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         30.625
_diffrn_reflns_theta_min         1.665
_exptl_absorpt_coefficient_mu    0.252
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6636
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            gold
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_refine_diff_density_max         0.482
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         7075
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0446
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0400P)^2^+0.8767P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.0970
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5978
_reflns_number_total             7075
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt01947a2.cif
_cod_data_source_block           mgscshs10
_cod_depositor_comments          'Adding full bibliography for 7046879.cif.'
_cod_database_code               7046879
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.917
_shelx_estimated_absorpt_t_max   0.978
_shelx_res_checksum              28490