Trimethylphosphine and Triethylphosphine in the Solid State
Bruckmann, J.; Krüger, C.; Acta Crystallographica Section C 51 (1995) 1155–1158; doi:10.1107/S0108270194014368

data_2003557
_publ_section_title
;
 Trimethylphosphine and Triethylphosphine in the Solid State
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1155
_journal_page_last               1158
_journal_paper_doi               10.1107/S0108270194014368
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C6 H15 P1'
_chemical_formula_sum            'C6 H15 P'
_chemical_formula_weight         118.16
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90.71(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.495(4)
_cell_length_b                   7.421(1)
_cell_length_c                   11.151(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    102
_cell_measurement_theta_max      23
_cell_measurement_theta_min      10
_cell_volume                     785.7(4)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9739
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        9.8
_diffrn_standards_interval_time  30
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.243
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.00
_exptl_crystal_description       cylindrical
_exptl_crystal_size_min          'Height: 0.6 mm'
_exptl_crystal_size_rad          'Diameter: 0.3 mm'
_refine_diff_density_max         1.04
_refine_diff_density_min         -0.68
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   4.7
_refine_ls_number_parameters     124
_refine_ls_number_reflns         1727
_refine_ls_R_factor_obs          0.059
_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         0.068
_reflns_number_observed          1727
_reflns_number_total             1805
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            hr1047.cif
_cod_data_source_block           hr1047b
_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_sg_symbol_H-M      'P 21/a'
_cod_original_formula_sum        'C6 H15 P1'
_cod_database_code               2003557