An intermolecular FLP System derived from an NHC-coordinated trisilacyclopropylidene.
Guddorf, Benedikt J.; Hepp, Alexander; Daniliuc, Constantin; Stephan, Douglas W.; Lips, Felicitas; Dalton transactions (Cambridge, England : 2003) 49 (2020) 13386–13392; doi:10.1039/d0dt02797a

data_7705444
_publ_section_title
;
 An intermolecular FLP System derived from an NHC-coordinated
 trisilacyclopropylidene.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13386
_journal_page_last               13392
_journal_paper_doi               10.1039/d0dt02797a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C68 H74 B F12 N2 O Si3'
_chemical_formula_weight         1258.37
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           'APEX3 v2016.1-0'
_audit_update_record
;
2020-08-10 deposited with the CCDC.	2020-09-15 downloaded from the CCDC.
;
_cell_angle_alpha                85.936(2)
_cell_angle_beta                 75.667(2)
_cell_angle_gamma                84.697(2)
_cell_formula_units_Z            2
_cell_length_a                   12.0609(7)
_cell_length_b                   12.8451(9)
_cell_length_c                   22.3125(14)
_cell_measurement_reflns_used    4707
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      26.4847
_cell_measurement_theta_min      2.5039
_cell_volume                     3330.7(4)
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_collection
;

APEX3 v2016.1-0 (Bruker AXS Inc., 2016)
;
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_molecular_graphics    'XP (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'MX mirror'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1463
_diffrn_reflns_av_unetI/netI     0.1177
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            51547
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.18
_diffrn_source                   'Mo ImS'
_diffrn_source_type              'micro focus tube'
_exptl_absorpt_coefficient_mu    0.147
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Bruker AXS (2014). SADABS, Version 2014/5, Bruker AXS Inc., Madison, Wisconsin,
USA.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1318
_exptl_crystal_size_max          0.219
_exptl_crystal_size_mid          0.083
_exptl_crystal_size_min          0.038
_refine_diff_density_max         0.383
_refine_diff_density_min         -0.371
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     830
_refine_ls_number_reflns         12199
_refine_ls_number_restraints     826
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1246
_refine_ls_R_factor_gt           0.0812
_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^)+(0.0469P)^2^+4.4449P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1482
_refine_ls_wR_factor_ref         0.1652
_reflns_number_gt                8179
_reflns_number_total             12199
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt02797a2.cif
_cod_data_source_block           dan9698
_cod_depositor_comments          'Adding full bibliography for 7705444.cif.'
_cod_database_code               7705444
_shelx_res_checksum              26536
_shelx_fab_checksum              96827