#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/39/2003933.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2003933
loop_
_publ_author_name
'Wieczorek, W.'
_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       'ω/2θ 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^*^ = Fc(1.0 + 0.002\cFc²/sinθ)^-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/[σ²(F) + 0.00022F²]'
_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
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
P 0.1668(1) 0.1901(1) 0.8535(1) 0.049(1)
O1 0.1001(2) 0.0315(2) 0.8493(1) 0.068(1)
O2 0.2808(2) 0.5033(2) 0.9112(1) 0.071(1)
C1 0.0662(2) 0.3135(3) 0.7799(1) 0.063(1)
C2 -0.0438(3) 0.2553(4) 0.7273(2) 0.086(1)
C3 0.3663(2) 0.1883(2) 0.8477(1) 0.050(1)
C4 0.4663(3) 0.0983(3) 0.9003(1) 0.067(1)
C5 0.6196(3) 0.0875(3) 0.8981(2) 0.080(1)
C6 0.6756(3) 0.1648(3) 0.8434(2) 0.078(1)
C7 0.5791(3) 0.2531(3) 0.7912(2) 0.075(1)
C8 0.4241(3) 0.2669(3) 0.7931(1) 0.061(1)
C9 0.1597(2) 0.2803(2) 0.9423(1) 0.048(1)
C10 0.2200(2) 0.4275(2) 0.9640(1) 0.053(1)
C11 0.2153(3) 0.4863(3) 1.0347(1) 0.065(1)
C12 0.1471(3) 0.3995(3) 1.0829(1) 0.071(1)
C13 0.0852(3) 0.2558(3) 1.0629(1) 0.068(1)
C14 0.0923(2) 0.1969(3) 0.9924(1) 0.057(1)
C15 0.3433(4) 0.6549(3) 0.9284(2) 0.092(1)
H11 0.0927 0.4214 0.7789 0.084(8)
H21 -0.1005 0.3166 0.6879 0.093(9)
H22 -0.0684 0.1470 0.7289 0.108(11)
H41 0.4281 0.0433 0.9385 0.092(8)
H51 0.6878 0.0257 0.9351 0.114(10)
H61 0.7825 0.1564 0.8419 0.102(9)
H71 0.6183 0.3063 0.7528 0.112(11)
H81 0.3573 0.3309 0.7566 0.077(7)
H111 0.2588 0.5862 1.0501 0.083(8)
H121 0.1432 0.4411 1.1317 0.084(7)
H131 0.0380 0.1974 1.0968 0.081(8)
H141 0.0500 0.0961 0.9778 0.068(7)
H151 0.3817 0.6936 0.8863 0.135(13)
H152 0.4259 0.6503 0.9725 0.119(12)
H153 0.2641 0.7229 0.9380 0.112(11)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O1 P C1 112.30(10) yes
O1 P C3 112.20(10) yes
O1 P C9 110.60(10) yes
C1 P C3 107.60(10) yes
C1 P C9 107.40(10) yes
C3 P C9 106.40(10) yes
C10 O2 C15 118.7(2) yes
P C1 C2 119.3(2) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
P O1 1.484(2) yes
P C1 1.783(2) yes
P C3 1.800(2) yes
P C9 1.799(2) yes
O2 C10 1.363(3) yes
O2 C15 1.427(3) yes
C1 C2 1.307(3) yes
