Si(bzimpy)<sub>2</sub> - a hexacoordinate silicon pincer complex for electron transport and electroluminescence.
Kocherga, Margaret; Castaneda, Jose; Walter, Michael G.; Zhang, Yong; Saleh, Nemah-Allah; Wang, Le; Jones, Daniel S.; Merkert, Jon; Donovan-Merkert, Bernadette; Li, Yanzeng; Hofmann, Tino; Schmedake, Thomas A.; Chemical communications (Cambridge, England) 54 (2018) 14073–14076; doi:10.1039/c8cc07681b

data_7122608
_publ_section_title
;
 Si(bzimpy)<sub>2</sub> - a hexacoordinate silicon pincer complex for
 electron transport and electroluminescence.
;
_journal_issue                   100
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              14073
_journal_page_last               14076
_journal_paper_doi               10.1039/c8cc07681b
_journal_volume                  54
_journal_year                    2018
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C38 H22 N10 Si, 0.84(O)'
_chemical_formula_sum            'C38 H22 N10 O0.84 Si'
_chemical_formula_weight         660.19
_space_group_IT_number           118
_space_group_name_Hall           'P -4 -2n'
_space_group_name_H-M_alt        'P -4 n 2'
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      118
_symmetry_space_group_name_Hall  'P -4 -2n'
_symmetry_space_group_name_H-M   'P -4 n 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2018-08-28T14:48:30-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2018-08-31 deposited with the CCDC.
2018-11-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.7375(10)
_cell_length_b                   9.7375(10)
_cell_length_c                   15.684(2)
_cell_measurement_reflns_used    1142
_cell_measurement_temperature    105(2)
_cell_measurement_theta_max      27.25
_cell_measurement_theta_min      4.368
_cell_measurement_wavelength     0.71073
_cell_volume                     1487.1(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      105(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4419
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.889
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.000899
_diffrn_orient_matrix_UB_12      0.0653623
_diffrn_orient_matrix_UB_13      0.0200147
_diffrn_orient_matrix_UB_21      -0.0212476
_diffrn_orient_matrix_UB_22      0.0305431
_diffrn_orient_matrix_UB_23      -0.0388331
_diffrn_orient_matrix_UB_31      -0.0696186
_diffrn_orient_matrix_UB_32      -0.0101598
_diffrn_orient_matrix_UB_33      0.0117711
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_av_unetI/netI     0.064
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.889
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            3899
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.846
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         28.562
_diffrn_reflns_theta_min         3.938
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.132
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.69329
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             681.4
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details
;
 Flack x determined using 470 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.24(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.195
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1612
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.195
_refine_ls_R_factor_all          0.0859
_refine_ls_R_factor_gt           0.0783
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0310P)^2^+2.8347P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1626
_refine_ls_wR_factor_ref         0.1665
_reflns_Friedel_coverage         0.706
_reflns_Friedel_fraction_full    0.976
_reflns_Friedel_fraction_max     0.792
_reflns_number_gt                1452
_reflns_number_total             1612
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc07681b2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7122608.cif.'
_cod_original_cell_volume        1487.1(4)
_cod_database_code               7122608