Donor-Acceptor Stabilized Tetra(silanimine).
Shan, Yu-Liang; Leong, Bi-Xiang; Li, Yongxin; Ganguly, Rakesh; So, Cheuk-Wai; Inorganic chemistry 56 (2017) 1609–1615; doi:10.1021/acs.inorgchem.6b02727

data_4345379
_publ_section_title
;
 Donor-Acceptor Stabilized Tetra(silanimine).
;
_journal_issue                   3
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1609
_journal_page_last               1615
_journal_paper_doi               10.1021/acs.inorgchem.6b02727
_journal_volume                  56
_journal_year                    2017
_chemical_formula_sum            'I6 Si2'
_chemical_formula_weight         817.58
_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'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   7.1295(14)
_cell_length_b                   7.1295(14)
_cell_length_c                   22.100(5)
_cell_measurement_reflns_used    853
_cell_measurement_temperature    103.(2)
_cell_measurement_theta_max      27.8339
_cell_measurement_theta_min      3.4260
_cell_volume                     972.8(3)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'APEX2 (Bruker AXS Inc., 2014)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2014)'
_computing_publication_material  'APEX2 (Bruker AXS Inc., 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      103.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0634
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            6201
_diffrn_reflns_theta_full        31.03
_diffrn_reflns_theta_max         31.03
_diffrn_reflns_theta_min         2.77
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    14.494
_exptl_absorpt_correction_T_max  0.20
_exptl_absorpt_correction_T_min  0.13
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.187
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1038
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_refine_diff_density_max         1.094
_refine_diff_density_min         -2.501
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     13
_refine_ls_number_reflns         691
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0324
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0318P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0731
_refine_ls_wR_factor_ref         0.0796
_reflns_number_gt                527
_reflns_number_total             691
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b02727_si_001.cif
_cod_data_source_block           I
_cod_depositor_comments
;

2022-02-23
Space group name changed to comply with IUCR recomendations
                 miguel
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_cod_original_cell_volume        972.8(4)
_cod_database_code               4345379
_shelx_res_checksum              24900
_shelx_hkl_checksum              9589