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_2011018
_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         'C9 H22 B P '
_chemical_formula_sum            'C9 H22 B P'
_chemical_formula_weight         172.06
_chemical_melting_point          302.0(10)
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.52(2)
_cell_length_b                   6.9440(10)
_cell_length_c                   12.9190(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    123.2
_cell_measurement_theta_max      34.7
_cell_measurement_theta_min      7.3
_cell_volume                     1123.2(18)
_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 .9897
_diffrn_measured_fraction_theta_max .9897
_diffrn_measurement_device_type  'Rigaku AFC7S'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  .02
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1056
_diffrn_reflns_theta_full        67.61
_diffrn_reflns_theta_max         67.61
_diffrn_standards_decay_%        1.00
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.690
_exptl_absorpt_correction_T_max  .602
_exptl_absorpt_correction_T_min  .576
_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          .400
_exptl_crystal_size_mid          .300
_exptl_crystal_size_min          .300
_refine_diff_density_max         .40
_refine_diff_density_min         -.34
_refine_ls_extinction_coef       .035(7)
_refine_ls_extinction_method     'Zachariasen (1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_ref   1.913
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     102
_refine_ls_number_reflns         1030
_refine_ls_R_factor_gt           .0391
_refine_ls_shift/su_max          .0120
_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         .0495
_reflns_number_gt                1030
_reflns_number_total             1056
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            oa1100.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '301-303' was changed to '302.0(10)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '301-303' was changed to '302.0(10)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1123.0(10)
_cod_original_sg_symbol_H-M      'Pna21     '
_cod_original_formula_sum        'C9 H22 B P '
_cod_database_code               2011018
_cod_database_fobs_code          2011018