Charge control of the inverse trans-influence
Henry S. La Pierre; Michael Rosenzweig; Boris Kosog; Christina Hauser; Frank W. Heinemann; Stephen T. Liddle; Karsten Meyer; Chem.Commun. 51 (2015) 16671–; doi:10.1039/C5cc07211E

data_7118064
_publ_section_title
;
 Charge control of the inverse trans-influence
;
_journal_name_full               Chem.Commun.
_journal_page_first              16671
_journal_paper_doi               10.1039/C5cc07211E
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety
;
 C96 H125 N4 O3 B Si U, C24 H20 B, 0.5(C5 H12), C H2 Cl2
;
_chemical_formula_sum            'C99.5 H133 B Cl2 N4 O3 Si U'
_chemical_formula_weight         1780.93
_chemical_name_systematic
; 
 ? 
;
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-08-26 deposited with the CCDC.
2015-09-25 downloaded from the CCDC.
;
_cell_angle_alpha                94.215(13)
_cell_angle_beta                 95.920(6)
_cell_angle_gamma                111.501(5)
_cell_formula_units_Z            2
_cell_length_a                   16.1844(7)
_cell_length_b                   17.476(3)
_cell_length_c                   19.116(3)
_cell_measurement_reflns_used    159
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      20.00
_cell_measurement_theta_min      6.00
_cell_volume                     4967.3(12)
_computing_cell_refinement       'EVALCCD (Duisenberg, 2003)'
_computing_data_collection       'COLLECT (Bruker-Nonius, 2002)'
_computing_data_reduction        'EVALCCD (Duisenberg, 2003)'
_computing_molecular_graphics    'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_publication_material  'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_structure_refinement  'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_structure_solution    'SHELXTL 6.12 (Bruker AXS, 2002)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method
;
 \w-rotations with 1.90 \% and 199 sec per frame
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1335
_diffrn_reflns_av_sigmaI/netI    0.1170
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            104736
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         3.48
_exptl_absorpt_coefficient_mu    1.746
_exptl_absorpt_correction_T_max  0.730
_exptl_absorpt_correction_T_min  0.648
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1854
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: n-pentane, dichloromethane, acetonitrile'
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_platon_squeeze_details
;
 Spek, A.L. (2003), J.Appl.Cryst. 36, 7-13
;
_refine_diff_density_max         1.648
_refine_diff_density_min         -0.964
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1036
_refine_ls_number_reflns         21620
_refine_ls_number_restraints     61
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.0933
_refine_ls_R_factor_gt           0.0560
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0607P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1133
_refine_ls_wR_factor_ref         0.1246
_reflns_number_gt                15299
_reflns_number_total             21620
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc07211e2.cif
_cod_data_source_block           ch0801
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C99.50 H133 B Cl2 N4 O3 Si U'
_cod_database_code               7118064