Activation of carbon disulfide by a hypersilyl germylene.
Ajithkumar, V. S.; Khilari, Nripen; Ghanwat, Pratiksha B.; Venugopal, Geethu; Koley, Debasis; Sen, Sakya S.; Dalton transactions (Cambridge, England : 2003) 53 (2024) 10814–10818; doi:10.1039/d4dt01573h

data_7716230
_publ_section_title
;
 Activation of carbon disulfide by a hypersilyl germylene.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10814
_journal_page_last               10818
_journal_paper_doi               10.1039/d4dt01573h
_journal_volume                  53
_journal_year                    2024
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C24 H50 Ge N2 S Si4'
_chemical_formula_sum            'C24 H50 Ge N2 S Si4'
_chemical_formula_weight         583.67
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2024-03-13 deposited with the CCDC.	2024-05-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.596(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.115(2)
_cell_length_b                   9.6030(11)
_cell_length_c                   16.2157(19)
_cell_measurement_reflns_used    16370
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      0.933
_cell_measurement_theta_min      0.895
_cell_volume                     3281.5(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 0.7484
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Photon II'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0776
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            136918
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.348
_diffrn_reflns_theta_min         2.121
_diffrn_source                   'microfocus X-ray source'
_exptl_absorpt_coefficient_mu    1.158
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6589
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.872
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.072
_refine_ls_abs_structure_details
;
 Flack x determined using 5819 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.426(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     610
_refine_ls_number_reflns         16323
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0404
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0266P)^2^+4.8003P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0869
_refine_ls_wR_factor_ref         0.0934
_reflns_Friedel_coverage         0.997
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                13533
_reflns_number_total             16323
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt01573h2.cif
_cod_data_source_block           mo_LGeSulfurSiTMS3_2_b
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_absolute_configuration' value 'UNK' was changed
to 'unk' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7716229--7716230.cif.

2025-04-02
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C96 H200 Ge4 N8 S4 Si16'
_cod_original_formula_weight         2334.67
_cod_original_formula_units_Z            1
_cod_original_sg_symbol_H-M      'P c'
_cod_database_code               7716230
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_min   0.883
_shelx_estimated_absorpt_t_max   0.934
_shelx_res_checksum              15342
_shelx_hkl_checksum              30869