#------------------------------------------------------------------------------
#$Date: 2018-01-30 16:30:45 +0200 (Tue, 30 Jan 2018) $
#$Revision: 205898 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/96/2009680.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_2009680
loop_
_publ_author_name
'Tani, K.'
'Yamagata, T.'
'Tashiro, H.'
_publ_section_title
;
 Molecular structure and absolute configuration of
 (P)-7-phenyldinaphtho[2,1-b;1',2'-d]phosphole
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              769
_journal_page_last               771
_journal_paper_doi               10.1107/S0108270193010625
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C26 H17 P'
_chemical_formula_weight         360.39
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_type_scat_source           'IntTabIV Table 2.2B'
_cell_angle_alpha                90
_cell_angle_beta                 93.456(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.9127(9)
_cell_length_b                   7.9906(8)
_cell_length_c                   10.8248(9)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293.0(10)
_cell_measurement_theta_max      23
_cell_measurement_theta_min      21
_cell_volume                     942.20(15)
_diffrn_measurement_device       'Rigaku AFC-5R'
_diffrn_measurement_method       ω
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.015
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2876
_diffrn_reflns_theta_max         60
_diffrn_standards_decay_%        'not significant'
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.31
_exptl_absorpt_correction_T_max  1.202
_exptl_absorpt_correction_T_min  1.001
_exptl_absorpt_correction_type   'empirical (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_density_meas      1.2340(10)
_exptl_crystal_description       Plate
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.29
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.771
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     311
_refine_ls_number_reflns         2665
_refine_ls_R_factor_obs          0.0386
_refine_ls_shift/esd_max         0.0001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/σ²(F)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0463
_reflns_number_observed          2665
_reflns_number_total             2785
_reflns_observed_criterion       F~o~>3.0\s(F~o~)
_cod_data_source_file            as1077.cif
_cod_data_source_block           as1077_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=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_cell_volume        942.20(10)
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C26 H17 P1'
_cod_database_code               2009680
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,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 .16836(7) .25000 .31413(6) .0467(4)
C(1) .3232(3) .1856(4) .2837(2) .0415(16)
C(2) .4156(3) .1392(4) .3738(3) .0510(19)
C(3) .5289(3) .0966(5) .3386(3) .0540(19)
C(4) .5589(3) .1148(4) .2134(3) .0467(16)
C(5) .6805(3) .0874(5) .1785(4) .058(2)
C(6) .7143(3) .1319(5) .0643(4) .061(2)
C(7) .6294(3) .2087(4) -.0200(3) .0537(19)
C(8) .5096(3) .2285(5) .0079(3) .0448(15)
C(9) .4686(3) .1728(4) .1234(2) .0394(14)
C(10) .3442(3) .1885(3) .1582(2) .0372(14)
C(11) .2311(2) .2249(4) .0806(2) .0363(14)
C(12) .2059(3) .1976(3) -.0506(2) .0377(14)
C(13) .2792(3) .0964(4) -.1236(3) .0440(16)
C(14) .2504(3) .0753(5) -.2475(3) .0535(19)
C(15) .1474(3) .1536(5) -.3047(3) .059(2)
C(16) .0708(3) .2443(5) -.2362(3) .0537(17)
C(17) .0951(2) .2629(4) -.1066(2) .0441(15)
C(18) .0076(3) .3419(5) -.0336(3) .0514(18)
C(19) .0253(3) .3431(4) .0926(3) .0490(17)
C(20) .1364(2) .2839(4) .1491(2) .0412(15)
C(21) .1965(3) .4622(4) .3742(2) .0445(16)
C(22) .1322(3) .5198(5) .4718(3) .0480(18)
C(23) .1480(3) .6812(5) .5157(3) .0548(19)
C(24) .2276(4) .7864(5) .4611(3) .062(2)
C(25) .2940(4) .7311(5) .3644(3) .069(2)
C(26) .2790(4) .5694(5) .3221(3) .060(2)
H(2) .401(3) .144(5) .458(3) .027(9)
H(3) .592(3) .053(5) .399(3) .029(9)
H(5) .740(3) .042(5) .243(3) .031(10)
H(6) .797(3) .117(4) .046(3) .020(8)
H(7) .654(3) .252(5) -.102(3) .027(8)
H(8) .452(2) .286(4) -.050(2) .011(7)
H(13) .349(3) .034(5) -.087(3) .020(8)
H(14) .300(3) .005(4) -.295(3) .012(7)
H(15) .130(3) .132(5) -.396(3) .044(11)
H(16) -.005(3) .291(4) -.277(3) .033(10)
H(18) -.073(3) .388(5) -.079(3) .039(10)
H(19) -.039(3) .393(4) .142(3) .025(8)
H(22) .085(3) .438(4) .508(3) .020(9)
H(23) .104(3) .720(5) .583(3) .045(11)
H(24) .245(3) .899(5) .491(3) .031(9)
H(25) .356(4) .807(6) .325(4) .070(15)
H(26) .326(3) .532(5) .255(3) .039(10)
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
P C(1) C(2) 125.7(2) yes
P C(20) C(11) 111.6(2) yes
P C(21) C(22) 119.8(2) yes
C(1) P C(20) 89.40(10) yes
C(20) P C(21) 103.20(10) yes
C(1) C(10) C(9) 117.9(2) yes
C(9) C(10) C(11) 129.6(3) yes
C(10) C(11) C(20) 112.6(2) yes
P C(1) C(10) 112.50(10) yes
P C(20) C(19) 125.9(2) yes
P C(21) C(26) 121.7(3) yes
C(1) P C(21) 100.90(10) yes
C(2) C(1) C(10) 121.8(3) yes
C(1) C(10) C(11) 112.2(2) yes
C(10) C(11) C(12) 129.1(3) yes
C(12) C(11) C(20) 118.1(2) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
P C(1) 1.815(3) yes
P C(21) 1.835(3) yes
C(10) C(11) 1.479(4) yes
H(8) H(13) 2.33(5) yes
P C(20) 1.819(3) yes
C(1) C(10) 1.391(4) yes
C(11) C(20) 1.391(4) yes
C(3) C(4) 1.421(5) no
C(4) C(9) 1.421(4) no
C(6) C(7) 1.402(5) no
C(8) C(9) 1.424(5) no
C(12) C(17) 1.420(4) no
C(14) C(15) 1.399(6) no
C(16) C(17) 1.419(6) no
C(18) C(19) 1.368(5) no
C(21) C(22) 1.382(5) no
C(22) C(23) 1.381(5) no
C(24) C(25) 1.382(5) no
C(2) H(2) .93(4) no
C(5) H(5) .99(4) no
C(7) H(7) 1.00(4) no
C(13) H(13) .97(4) no
C(15) H(15) 1.00(4) no
C(18) H(18) 1.04(4) no
C(22) H(22) .93(4) no
C(24) H(24) .97(4) no
C(26) H(26) .96(4) no
C(1) C(2) 1.410(5) no
C(2) C(3) 1.359(5) no
C(4) C(5) 1.419(5) no
C(5) C(6) 1.358(5) no
C(7) C(8) 1.369(5) no
C(9) C(10) 1.437(4) no
C(11) C(12) 1.446(4) no
C(12) C(13) 1.412(4) no
C(13) C(14) 1.369(5) no
C(15) C(16) 1.360(6) no
C(17) C(18) 1.423(5) no
C(19) C(20) 1.406(5) no
C(21) C(26) 1.387(5) no
C(23) C(24) 1.368(5) no
C(25) C(26) 1.377(6) no
C(3) H(3) .98(4) no
C(6) H(6) .94(3) no
C(8) H(8) .97(3) no
C(14) H(14) .95(3) no
C(16) H(16) .98(4) no
C(19) H(19) .99(3) no
C(23) H(23) .95(4) no
C(25) H(25) 1.03(5) no
