(+)-(<i>RR</i>)-{μ-<i>m</i>-Phenylenedimethylenebis[<i>tert</i>-butyl(phenyl)phosphine]}bis(borane)
Lebel, Hélène; Berthod, Michael; Bélanger-Gariépy, Francine; Acta Crystallographica Section E 57 (2001) o282–o284; doi:10.1107/S160053680100294X

data_2200210
_publ_section_title
(+)-(<i>RR</i>)-{\m-<i>m</i>-Phenylenedimethylenebis[<i>tert</i>-butyl(phenyl)phosphine]}bis(borane)
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o282
_journal_page_last               o284
_journal_paper_doi               10.1107/S160053680100294X
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C28 H42 B2 P2'
_chemical_formula_sum            'C28 H42 B2 P2'
_chemical_formula_weight         462.176
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_method           'SHELXL96 (Sheldrick, 1996)'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.380(6)
_cell_length_b                   13.515(6)
_cell_length_c                   28.189(14)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.00
_cell_measurement_theta_min      20.00
_cell_volume                     2812(3)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'NRC-2 and NRC-2A (Ahmed et al., 1973)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXL96
_computing_structure_refinement  'SHELXL96 (Sheldrick, 1996)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Nonius CAD-4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus xray tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54056
_diffrn_reflns_av_R_equivalents  .062
_diffrn_reflns_av_sigmaI/netI    .0444
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            30802
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_diffrn_reflns_theta_min         3.13
_diffrn_standards_decay_%        21.7
_diffrn_standards_interval_time  60
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    1.478
_exptl_absorpt_correction_T_max  .8299
_exptl_absorpt_correction_T_min  .5389
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(ABSORP in NRCVAX; Gabe et al., 1989)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.0919
_exptl_crystal_density_meas      ?
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_exptl_crystal_F_000             1000.0
_exptl_crystal_size_max          .83
_exptl_crystal_size_mid          .22
_exptl_crystal_size_min          .14
_refine_diff_density_max         .214
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_refine_ls_abs_structure_details 'Flack (1983), 2274 Friedel pairs'
_refine_ls_abs_structure_Flack   -.004(18)
_refine_ls_extinction_coef       .0028(2)
_refine_ls_extinction_method     SHELXL96
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .983
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_refine_ls_R_factor_all          .0388
_refine_ls_R_factor_gt           .0351
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0491P)^2^P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .0899
_refine_ls_wR_factor_ref         .0884
_reflns_number_gt                4737
_reflns_number_total             5320
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6030.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' 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_database_code               2200210
_cod_database_fobs_code          2200210