<i>rac</i>-[2-(Dicyclohexylphosphanyl)phenyl](phenyl)phosphinic diisopropylamide–borane hemihydrate
Evans, Stephen J.; Renison, C. Alicia; Williams, D. Bradley G.; Muller, Alfred; Acta Crystallographica Section E 69 (2013) o282–o283; doi:10.1107/S1600536813001839

data_2237440
_publ_section_title
;
 <i>rac</i>-[2-(Dicyclohexylphosphanyl)phenyl](phenyl)phosphinic
 diisopropylamide--borane hemihydrate
;
_journal_coeditor_code           ZQ2191
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o282
_journal_page_last               o283
_journal_paper_doi               10.1107/S1600536813001839
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C30 H48 B N O P2, 0.5H2 O'
_chemical_formula_moiety         'C30 H48 B N O P2, 0.5(H2 O)'
_chemical_formula_sum            'C60 H98 B2 N2 O3 P4'
_chemical_formula_weight         1040.9
_chemical_name_systematic
;
<i>rac</i>-[2-(Dicyclohexylphosphanyl)phenyl](phenyl)phosphinic
diisopropylamide--borane hemihydrate
;
_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           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90.543(2)
_cell_angle_beta                 108.1780(10)
_cell_angle_gamma                118.8260(10)
_cell_formula_units_Z            1
_cell_length_a                   11.2480(3)
_cell_length_b                   11.5240(3)
_cell_length_c                   14.1640(4)
_cell_measurement_reflns_used    5800
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.84
_cell_measurement_theta_min      2.22
_cell_volume                     1499.73(7)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker, 2004)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material
'publCIF (Westrip, 2010) and WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.4
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker X8 APEXII 4K KappaCCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_min       -14
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_diffrn_reflns_limit_l_min       -18
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_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         2.06
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
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_exptl_absorpt_coefficient_mu    0.169
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.153
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             566
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.17
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_refine_diff_density_min         -0.272
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_refine_ls_number_reflns         7448
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_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0501
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0580P)^2^+0.5817P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1336
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_reflns_threshold_expression     I>2sigma(I)
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