#------------------------------------------------------------------------------
#$Date: 2022-10-03 16:40:12 +0200 (Mon 03 de Oct de 2022) $
#$Revision: 278324 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/95/2009576.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_2009576
loop_
_publ_author_name
'Orama, O.'
'Koskinen, J.T.'
_publ_section_title
;
 Ethyldiphenylphosphine oxide, (C₆H₅)₂(C₂H₅)PO
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              608
_journal_page_last               609
_journal_paper_doi               10.1107/S0108270193009722
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C14 H15 O P'
_chemical_formula_weight         230.2
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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                 106.48(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.526(3)
_cell_length_b                   10.856(4)
_cell_length_c                   14.448(4)
_cell_measurement_reflns_used    18
_cell_measurement_temperature    293
_cell_measurement_theta_max      14
_cell_measurement_theta_min      7
_cell_volume                     1282.3(8)
_diffrn_measurement_device       'Nicolet P3F'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            2166
_diffrn_reflns_theta_max         24
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.191
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_description       Plates
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.23
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.61
_refine_ls_hydrogen_treatment
' Riding model, C-H 0.96\%A, fixed isotropic U = 0.08\%A^2^'
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1600
_refine_ls_R_factor_obs          0.039
_refine_ls_shift/esd_max         0.018
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(F) + 0.0002F²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.043
_reflns_number_observed          1600
_reflns_number_total             2017
_reflns_observed_criterion       I>4\s(I)
_cod_data_source_file            ab1090.cif
_cod_data_source_block           ab1090_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.0002F^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) +
0.0002F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1282.0(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C14 H15 O1 P1'
_cod_database_code               2009576
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
P(1) .17150(10) .17680(10) .22070(10) .0370(10)
O(1) .1395(2) .04370(10) .22980(10) .0540(10)
C(1) .3326(3) .2377(2) .3187(2) .0480(10)
C(2) .3015(4) .2205(3) .4164(2) .0760(10)
C(11) -.0085(3) .2680(2) .2118(2) .0340(10)
C(12) -.0032(3) .3912(2) .2362(2) .0470(10)
C(13) -.1464(3) .4558(2) .2265(2) .0580(10)
C(14) -.2959(3) .3988(3) .1923(2) .0560(10)
C(15) -.3023(3) .2775(3) .1664(2) .0560(10)
C(16) -.1594(3) .2117(2) .1764(2) .0450(10)
C(21) .2283(3) .2101(2) .1125(2) .0400(10)
C(22) .2385(4) .1140(3) .0514(2) .0690(10)
C(23) .2809(5) .1372(3) -.0322(2) .093(2)
C(24) .3094(4) .2543(3) -.0563(2) .0760(10)
C(25) .2991(3) .3496(3) .0027(2) .0620(10)
C(26) .2594(3) .3283(2) .0873(2) .0490(10)
H(1B) .3447 .3240 .3079 ?
H(1C) .4335 .1979 .3194 ?
H(2A) .3914 .2548 .4656 ?
H(2B) .2023 .2619 .4169 ?
H(2C) .2919 .1343 .4285 ?
H(12A) .1004 .4322 .2593 ?
H(13A) -.1418 .5413 .2440 ?
H(14A) -.3951 .4438 .1866 ?
H(15A) -.4063 .2377 .1412 ?
H(16A) -.1649 .1263 .1587 ?
H(22A) .2154 .0313 .0670 ?
H(23A) .2915 .0703 -.0734 ?
H(24A) .3370 .2698 -.1152 ?
H(25A) .3187 .4322 -.0150 ?
H(26A) .2537 .3959 .1291 ?
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
O(1) P(1) C(1) 114.10(10) yes
C(1) P(1) C(11) 107.50(10) yes
C(11) P(1) C(21) 105.20(10) yes
P(1) C(1) C(2) 113.0(2) yes
O(1) P(1) C(11) 111.60(10) yes
O(1) P(1) C(21) 111.90(10) yes
C(1) P(1) C(21) 106.10(10) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
P(1) O(1) 1.484(2) yes
P(1) C(11) 1.800(2) yes
C(1) C(2) 1.520(4) yes
P(1) C(1) 1.796(2) yes
P(1) C(21) 1.800(3) yes
C(11) C(16) 1.384(3) yes
C(21) C(26) 1.380(3) no
C(23) C(24) 1.358(5) no
C(25) C(26) 1.377(4) no
C(11) C(12) 1.381(3) no
C(12) C(13) 1.381(4) no
C(14) C(15) 1.367(4) no
C(21) C(22) 1.384(4) no
C(22) C(23) 1.378(5) no
C(24) C(25) 1.359(5) no
