1-<i>tert</i>-Butyl-2-methylphospholane–borane and its coupling product 2,2'-bis(1-<i>tert</i>-butylphospholane–borane)
Atsushi Ohashi; Tsuneo Imamoto; Acta Crystallographica Section C 56 (2000) 723–725; doi:10.1107/S0108270100004066

data_2011019
_publ_section_title
;
 1-<i>tert</i>-Butyl-2-methylphospholane--borane and its coupling
 product 2,2'-bis(1-<i>tert</i>-butylphospholane--borane)
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              723
_journal_page_last               725
_journal_paper_doi               10.1107/S0108270100004066
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C16 H38 B2 P2 '
_chemical_formula_sum            'C16 H38 B2 P2'
_chemical_formula_weight         314.04
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.805(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.3460(10)
_cell_length_b                   9.796(2)
_cell_length_c                   20.5970(10)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      24.7
_cell_measurement_theta_min      22.1
_cell_volume                     2050.5(5)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
 MSC/AFC Diffractometer Control Software
 (Molecular Structure Corporation, 1993)
;
_computing_data_reduction
;
 TEXSAN
(Molecular Structure Corporation & Rigaku Corporation, 1999)
;
_computing_molecular_graphics    ' ORTEPII (Johnson, 1976) '
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    ' SIR92 (Altomare et al., 1994) '
_diffrn_measured_fraction_theta_full .9861
_diffrn_measured_fraction_theta_max .9861
_diffrn_measurement_device_type  'Rigaku AFC5S'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  .022
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            1945
_diffrn_reflns_theta_full        67.57
_diffrn_reflns_theta_max         67.57
_diffrn_standards_decay_%        .76
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.817
_exptl_absorpt_correction_T_max  .695
_exptl_absorpt_correction_T_min  .517
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.017
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          .480
_exptl_crystal_size_mid          .300
_exptl_crystal_size_min          .200
_refine_diff_density_max         .23
_refine_diff_density_min         -.18
_refine_ls_extinction_coef       .086(5)
_refine_ls_extinction_method     'Zachariasen (1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_ref   1.787
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     92
_refine_ls_number_reflns         1423
_refine_ls_R_factor_gt           .0479
_refine_ls_shift/su_max          0.0.10
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00022|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0583
_reflns_number_gt                1376
_reflns_number_total             1839
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            oa1100.cif
_cod_data_source_block           III
_cod_original_cell_volume        2050.5(4)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C16 H38 B2 P2 '
_cod_database_code               2011019
_cod_database_fobs_code          2011019