Methyl Triphenylphosphoranylideneacetate: a Redetermination
Boyle, P. D.; Acta Crystallographica Section C 52 (1996) 2859–2861; doi:10.1107/S0108270196007561

data_2005573
_publ_section_title
;
 Methyl Triphenylphosphoranylideneacetate: a Redetermination
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2859
_journal_page_last               2861
_journal_paper_doi               10.1107/S0108270196007561
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C21 H19 O2 P'
_chemical_formula_moiety         'P O2 C21 H19 '
_chemical_formula_sum            'C21 H19 O2 P'
_chemical_formula_weight         334.35
_chemical_name_systematic
;
Triphenylphosphinecarbomethoxymethylene
;
_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'
_cell_angle_alpha                90.0
_cell_angle_beta                 101.05(1)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   19.0500(20)
_cell_length_b                   8.9927(8)
_cell_length_c                   10.4180(20)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    295
_cell_measurement_theta_max      17.00
_cell_measurement_theta_min      15.00
_cell_volume                     1751.6(4)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction
'NRCVAX DATRD2 (Gabe, Le Page, Charland, Lee & White, 1989)'
_computing_molecular_graphics    NRCVAX
_computing_publication_material  'NRCVAX TABLES (Jan 94 Version)'
_computing_structure_refinement  'NRCVAX LSTSQ'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Nonius CAD-4    '
_diffrn_measurement_method       '\q/2\q scan b/P/b '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .027
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6111
_diffrn_reflns_theta_max         24.96
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_time  80
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .16
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  .96
_exptl_absorpt_correction_type   '\y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             704.59
_exptl_crystal_size_max          .68
_exptl_crystal_size_mid          .45
_exptl_crystal_size_min          .28
_refine_diff_density_max         .25
_refine_diff_density_min         -.21
_refine_ls_extinction_coef       0.055(6)
_refine_ls_extinction_method     'Larson (1970)'
_refine_ls_goodness_of_fit_obs   1.61
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         3069
_refine_ls_R_factor_all          .042
_refine_ls_R_factor_obs          .042
_refine_ls_shift/esd_max         .000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+ 0.0005F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .051
_refine_ls_wR_factor_obs         .051
_reflns_number_observed          2999
_reflns_number_total             3069
_reflns_observed_criterion       'Inet >  0.5\s(Inet)'
_cod_data_source_file            bk1237.cif
_cod_data_source_block           MTPPA
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+ 0.0005F^2^]' 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)+
0.0005F^2^]'.

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        'P O2 C21 H19 '
_cod_database_code               2005573