Tris(<i>n</i>-butyl)phosphine, Tris(<i>tert</i>-butyl)phosphine and Tris(trimethylsilyl)phosphine
Bruckmann, J.; Krüger, C.; Acta Crystallographica Section C 51 (1995) 1152–1155; doi:10.1107/S0108270194014356

data_2003553
_publ_section_title
;
 Tris(<i>n</i>-butyl)phosphine, Tris(<i>tert</i>-butyl)phosphine and
 Tris(trimethylsilyl)phosphine
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1152
_journal_page_last               1155
_journal_paper_doi               10.1107/S0108270194014356
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C12 H27 P'
_chemical_formula_weight         202.32
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 104.04(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.569(4)
_cell_length_b                   5.1148(7)
_cell_length_c                   21.74(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    102
_cell_measurement_theta_max      18
_cell_measurement_theta_min      6
_cell_volume                     1355.9(8)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0058
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3441
_diffrn_reflns_theta_max         27.4
_diffrn_standards_decay_%        11.4
_diffrn_standards_interval_time  30
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.162
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.99
_exptl_crystal_description       cylindrical
_exptl_crystal_size_max          'Height 0.6 mm'
_exptl_crystal_size_rad          0.1
_refine_diff_density_max         0.50
_refine_diff_density_min         -0.25
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.0
_refine_ls_hydrogen_treatment    'refall isotropically'
_refine_ls_number_parameters     226
_refine_ls_number_reflns         2482
_refine_ls_R_factor_obs          0.041
_refine_ls_shift/esd_max         0.04
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.049
_reflns_number_observed          2482
_reflns_number_total             3011
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            hr1046.cif
_cod_data_source_block           hr1046a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/\s^2^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1356.1(8)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2003553