(2-Methoxyphenyl)(phenyl)vinylphosphine Oxide
Wieczorek, W.; Acta Crystallographica Section C 51 (1995) 1849–1851; doi:10.1107/S0108270195002642

data_2003933
_publ_section_title
;
 (2-Methoxyphenyl)(phenyl)vinylphosphine Oxide
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1849
_journal_page_last               1851
_journal_paper_doi               10.1107/S0108270195002642
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'see text'
_chemical_formula_sum            'C15 H15 O2 P'
_chemical_formula_weight         258.26
_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           'SHELXTL/PC (Sheldrick, 1990)'
_cell_angle_alpha                90
_cell_angle_beta                 102.62(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.892(1)
_cell_length_b                   8.614(1)
_cell_length_c                   18.094(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      16.0
_cell_volume                     1352.4(2)
_computing_cell_refinement
;
Enraf-Nonius CAD-4
;
_computing_data_collection
;
Enraf-Nonius CAD-4
;
_computing_data_reduction
;
Enraf-Nonius CAD-4
;
_computing_molecular_graphics
;
XP-Interactive Molecular Graphics-ver. 4.3 (SHELXTL/PC)
;
_computing_publication_material
;
XPUBL Rev. 4.1 (SHELXTL/PC)
;
_computing_structure_refinement
;
SHELXTL/PC
;
_computing_structure_solution
;
SHELXTL/PC (Sheldrick, G. (1990). SHELXTL/PC ver. 4.1. An integrated System
for Solving, Refining and Displaying Crystal Structure from Diffraction Data,
Siemens Analitical X-ray Instruments, Inc. Madison Wisconsin, USA)
;
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            3181
_diffrn_reflns_theta_max         74.89
_diffrn_standards_decay_%        1.3
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.72
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_meas      1.26
_exptl_crystal_density_method    'flotation in CH~3~I + C~6~H~6~'
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.36
_refine_diff_density_min         -0.30
_refine_ls_extinction_coef       '\c = 0.011(1)'
_refine_ls_extinction_method     'F^*^ = F~c~(1.0 + 0.002\cF~c~^2^/sin\q)^-1/4^'
_refine_ls_goodness_of_fit_obs   2.41
_refine_ls_hydrogen_treatment    'H atoms treated as riding atoms'
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2323
_refine_ls_R_factor_obs          0.040
_refine_ls_shift/esd_max         0.04
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.00022F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.046
_reflns_number_observed          2323
_reflns_number_total             2566
_reflns_observed_criterion       F>4\s(F)
_cod_data_source_file            na1158.cif
_cod_data_source_block           na1158a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F) + 0.00022F^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) +
0.00022F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1352.5(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2003933