Cyclic Silylated Onium Ions of Group 15 Elements.
Reißmann, Matti; Schäfer, André; Panisch, Robin; Schmidtmann, Marc; Bolte, Michael; Müller, Thomas; Inorganic chemistry 54 (2015) 2393–; doi:10.1021/ic502968z

data_4342378
_publ_section_title
;
 Cyclic Silylated Onium Ions of Group 15 Elements.
;
_journal_issue                   5
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2393
_journal_paper_doi               10.1021/ic502968z
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C84 H84 B12 Cl16 P2 Si2'
_chemical_formula_weight         1908.55
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.430(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.1228(4)
_cell_length_b                   21.3999(8)
_cell_length_c                   17.0156(6)
_cell_measurement_reflns_used    9006
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      33.66
_cell_measurement_theta_min      2.25
_cell_volume                     4412.9(3)
_computing_cell_refinement       'Bruker AXS SAINT V8.18C'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker AXS SAINT V8.18C'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_sigmaI/netI    0.0190
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            189408
_diffrn_reflns_theta_full        33.73
_diffrn_reflns_theta_max         33.73
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    0.607
_exptl_absorpt_correction_T_max  0.9629
_exptl_absorpt_correction_T_min  0.8767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2008/1 (Sheldrick, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1956
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.515
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     529
_refine_ls_number_reflns         17621
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0281
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0350P)^2^+1.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0694
_refine_ls_wR_factor_ref         0.0745
_reflns_number_gt                14715
_reflns_number_total             17621
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502968z_si_003.cif
_cod_data_source_block           ans288
_cod_depositor_comments
'Adding full bibliography for 4342377--4342378.cif.'
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4342378