A New Area in Main-Group Chemistry: Zerovalent Monoatomic Silicon Compounds and Their Analogues
Yao, Shenglai; Xiong, Yun; Driess, Matthias; Accounts of Chemical Research  (2017) –; doi:10.1021/acs.accounts.7b00285

data_1546557
_publ_section_title
;
 A New Area in Main-Group Chemistry: Zerovalent Monoatomic Silicon
 Compounds and Their Analogues
;
_journal_name_full               'Accounts of Chemical Research'
_journal_paper_doi               10.1021/acs.accounts.7b00285
_journal_year                    2017
_chemical_formula_sum            'C43 H64 Cl4 N4 O3 Si Zn2'
_chemical_formula_weight         985.61
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_cell_angle_alpha                99.546(3)
_cell_angle_beta                 92.234(4)
_cell_angle_gamma                106.915(4)
_cell_formula_units_Z            2
_cell_length_a                   12.7971(6)
_cell_length_b                   12.8687(4)
_cell_length_c                   15.4609(7)
_cell_measurement_reflns_used    11171
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      73.5960
_cell_measurement_theta_min      2.8790
_cell_volume                     2391.96(18)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_sigmaI/netI    0.0335
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14590
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         67.50
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    3.848
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51593
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.096
_refine_diff_density_min         -0.803
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         8446
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0522
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0849P)^2^+3.6864P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1501
_refine_ls_wR_factor_ref         0.1537
_reflns_number_gt                7843
_reflns_number_total             8446
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ar7b00285_si_001.cif
_cod_data_source_block           15
_cod_original_cell_volume        2391.96(17)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1546557