Phosphines with N-heterocyclic boranyl substituents.
Kaaz, M.; Bender, J.; Förster, D; Frey, W.; Nieger, M.; Gudat, D.; Dalton transactions (Cambridge, England : 2003) 43 (2014) 680–689; doi:10.1039/c3dt52441h

data_7028250
_publ_section_title
;
 Phosphines with N-heterocyclic boranyl substituents.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              680
_journal_page_last               689
_journal_paper_doi               10.1039/c3dt52441h
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C44 H56 B N4 P'
_chemical_formula_sum            'C44 H56 B N4 P'
_chemical_formula_weight         682.71
_chemical_name_systematic
; 
2-(1,3-bis(2,6-diisopropylphenyl)-1,3,2-diazaborolen-2-yl)-
1,3-bis(2,6-dimethylphenyl)-1,3,2-diazaphospholene  
;
_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
_cell_angle_alpha                97.682(2)
_cell_angle_beta                 98.396(2)
_cell_angle_gamma                103.761(2)
_cell_formula_units_Z            2
_cell_length_a                   12.4257(4)
_cell_length_b                   12.4802(5)
_cell_length_c                   13.2635(5)
_cell_measurement_temperature    100(2)
_cell_volume                     1945.80(13)
_computing_cell_refinement       'Bruker ApexII Software-Suite, 2008'
_computing_data_collection       'Bruker ApexII Software-Suite, 2008'
_computing_data_reduction        'Bruker ApexII Software-Suite, 2008'
_computing_molecular_graphics    'SHELXS-plus, XP (Sheldrick, 1991)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Kappa ApexII Duo'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  triumph
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_sigmaI/netI    0.0347
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            31455
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    0.106
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7223
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.316
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         7097
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0389
_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^)+(0.0399P)^2^+1.0420P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0895
_refine_ls_wR_factor_ref         0.0979
_reflns_number_gt                5587
_reflns_number_total             7097
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt52441h.txt
_cod_data_source_block           gud125
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1945.80(12)
_cod_database_code               7028250