The Phosphinoboration of Carbodiimides, Isocyanates, Isothiocyanates and CO2
Geier, Stephen; LaFortune, James; Zhu, Diya; Kosnik, Stephanie C.; Macdonald, Charles L. B.; Stephan, Douglas W.; Westcott, Steve; Dalton Trans.  (2017) –; doi:10.1039/C7DT02305G

data_7043780
_publ_section_title
;
 The Phosphinoboration of Carbodiimides, Isocyanates, Isothiocyanates and
 CO2
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02305G
_journal_year                    2017
_chemical_formula_moiety         'C33 H36 B N2 O2 P'
_chemical_formula_sum            'C33 H36 B N2 O2 P'
_chemical_formula_weight         534.42
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-05-13 deposited with the CCDC.
2017-07-24 downloaded from the CCDC.
;
_cell_angle_alpha                101.512(2)
_cell_angle_beta                 100.403(2)
_cell_angle_gamma                101.893(2)
_cell_formula_units_Z            2
_cell_length_a                   9.6725(4)
_cell_length_b                   11.3305(4)
_cell_length_c                   14.4827(6)
_cell_measurement_reflns_used    6592
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.77
_cell_measurement_theta_min      2.90
_cell_volume                     1480.67(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_av_unetI/netI     0.0487
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            25932
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.847
_diffrn_reflns_theta_min         2.902
_exptl_absorpt_coefficient_mu    0.125
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.893
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker,2014'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_description       block
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.237
_exptl_crystal_size_mid          0.193
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.220
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         5701
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0430
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0339P)^2^+0.6260P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0847
_refine_ls_wR_factor_ref         0.0961
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4172
_reflns_number_total             5701
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt02305g2.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        1480.66(10)
_cod_database_code               7043780
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              57296