#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/99/2009989.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_2009989
loop_
_publ_author_name
'Tani, K.'
'Yamagata, T.'
'Nagata, K.'
_publ_section_title
;
 (+-)-8-Phenyldinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepine
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1274
_journal_page_last               1276
_journal_paper_doi               10.1107/S0108270193012740
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C26 H17 O2 P1'
_chemical_formula_sum            'C26 H17 O2 P'
_chemical_formula_weight         392.39
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 108.304(5)
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   36.804(5)
_cell_length_b                   8.6204(7)
_cell_length_c                   12.9140(10)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    293.0(10)
_cell_measurement_theta_max      26.30
_cell_measurement_theta_min      20.22
_cell_volume                     3889.9(7)
_diffrn_measurement_device       'Rigaku AFC5R'
_diffrn_measurement_method       'ω scan < 70 (2θ) < θ-2θ scan'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  '0.035 (on F~o~)'
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3281
_diffrn_reflns_theta_max         60.0
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.390
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8287
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.26
_refine_diff_density_min         -0.34
_refine_ls_goodness_of_fit_obs   1.975
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     262
_refine_ls_number_reflns         1525
_refine_ls_R_factor_obs          0.07414
_refine_ls_shift/esd_max         0.0
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/σ²(Fₒ)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.05531
_reflns_number_observed          1525
_reflns_number_total             2900
_reflns_observed_criterion       F~o~>4\s(F~o~)
_cod_data_source_file            oh1056.cif
_cod_data_source_block           oh1056_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F~o~)' 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~o~)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3889.7(7)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C26 H17 O2 P1'
_cod_database_code               2009989
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
P .04255(6) .1229(3) .2005(2) .0600(10)
O(1) .07410(10) .1139(6) .3262(3) .054(3)
O(2) .07170(10) .1839(5) .1332(3) .053(3)
C(1) .0953(2) .2503(10) .3639(6) .058(5)
C(2) .0859(2) .3375(10) .4421(6) .062(5)
C(3) .1070(2) .4660(10) .4850(6) .068(5)
C(4) .1372(2) .5118(10) .4457(6) .061(5)
C(5) .1573(3) .6526(10) .4814(7) .076(6)
C(6) .1846(2) .7022(10) .4384(8) .081(6)
C(7) .1931(2) .6166(10) .3570(7) .075(6)
C(8) .1748(2) .4793(10) .3212(6) .064(5)
C(9) .1466(2) .4220(9) .3655(6) .050(4)
C(10) .1257(2) .2793(8) .3279(5) .045(4)
C(11) .1361(2) .1713(8) .2523(6) .049(4)
C(12) .1735(2) .1060(9) .2737(6) .048(4)
C(13) .2028(2) .1332(9) .3735(6) .056(4)
C(14) .2388(2) .0674(10) .3933(7) .067(5)
C(15) .2465(2) -.0263(11) .3137(8) .078(6)
C(16) .2188(2) -.0555(9) .2184(7) .070(5)
C(17) .1813(2) .0052(10) .1967(6) .057(5)
C(18) .1519(2) -.0324(9) .0998(6) .064(5)
C(19) .1157(2) .0249(9) .0812(6) .057(5)
C(20) .1089(2) .1244(9) .1586(6) .053(4)
C(21) .0394(2) -.0875(8) .1796(6) .050(4)
C(22) .0036(2) -.1389(10) .1143(6) .064(5)
C(23) -.0025(2) -.2964(11) .0973(7) .074(6)
C(24) .0258(2) -.4014(10) .1418(7) .076(6)
C(25) .0613(2) -.3498(11) .2044(7) .074(6)
C(26) .0685(2) -.1930(11) .2260(7) .068(5)
H(2) .06498 .30758 .46581 .0758
H(3) .10113 .52420 .53983 .0758
H(5) .15176 .71244 .53530 .0758
H(6) .19775 .79491 .46387 .0758
H(7) .21161 .65491 .32606 .0758
H(8) .18108 .42156 .26709 .0758
H(13) .19799 .19696 .42667 .0758
H(14) .25816 .08445 .46112 .0758
H(15) .27112 -.06788 .32657 .0758
H(16) .22465 -.11734 .16522 .0758
H(18) .15706 -.09723 .04745 .0758
H(19) .09581 -.00241 .01748 .0758
H(22) -.01612 -.06786 .08201 .0758
H(23) -.02676 -.33172 .05470 .0758
H(24) .02126 -.51104 .12960 .0758
H(25) .08115 -.42160 .23297 .0758
H(26) .09271 -.15874 .27183 .0758
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 O(2) 99.0(3) yes
O(2) P C(21) 104.8(3) yes
P O(2) C(20) 120.3(4) yes
P C(21) C(26) 125.5(4) yes
O(1) C(1) C(10) 117.3(7) yes
O(2) C(20) C(19) 116.0(8) yes
C(1) C(10) C(9) 116.4(8) yes
C(9) C(10) C(11) 122.4(7) yes
C(10) C(11) C(20) 120.1(5) yes
O(1) P C(21) 95.1(3) yes
P O(1) C(1) 115.8(5) yes
P C(21) C(22) 114.0(4) yes
O(1) C(1) C(2) 117.7(5) yes
O(2) C(20) C(11) 119.3(4) yes
C(2) C(1) C(10) 124.7(6) yes
C(1) C(10) C(11) 121.2(6) yes
C(10) C(11) C(12) 123.4(7) yes
C(12) C(11) C(20) 116.5(8) yes
C(1) C(2) C(3) 119.6(5) no
C(3) C(4) C(5) 120.5(6) no
C(5) C(4) C(9) 118.9(5) no
C(5) C(6) C(7) 120.6(7) no
C(7) C(8) C(9) 120.6(6) no
C(4) C(9) C(10) 118.9(5) no
C(13) C(12) C(17) 118.6(5) no
C(13) C(14) C(15) 120.1(6) no
C(15) C(16) C(17) 121.3(8) no
C(12) C(17) C(18) 119.9(5) no
C(17) C(18) C(19) 120.3(6) no
C(11) C(20) C(19) 124.7(6) yes
C(21) C(22) C(23) 118.8(5) no
C(23) C(24) C(25) 119.5(6) no
C(21) C(26) C(25) 118.5(6) no
C(1) C(2) H(2) 120.150 no
C(2) C(3) H(3) 119.9(5) no
C(4) C(5) H(5) 119.9(5) no
C(5) C(6) H(6) 119.3(4) no
C(6) C(7) H(7) 119.4(4) no
C(7) C(8) H(8) 119.8(5) no
C(12) C(13) H(13) 119.9(4) no
C(13) C(14) H(14) 120.1(5) no
C(14) C(15) H(15) 119.8(5) no
C(15) C(16) H(16) 119.2(5) no
C(17) C(18) H(18) 120.3(5) no
C(18) C(19) H(19) 120.6(6) no
C(21) C(22) H(22) 120.8(7) no
C(22) C(23) H(23) 119.2(4) no
C(23) C(24) H(24) 120.7(7) no
C(24) C(25) H(25) 119.6(4) no
C(21) C(26) H(26) 120.7(7) no
C(2) C(3) C(4) 119.4(5) no
C(3) C(4) C(9) 120.5(6) no
C(4) C(5) C(6) 120.7(7) no
C(6) C(7) C(8) 120.6(7) no
C(4) C(9) C(8) 118.6(6) no
C(8) C(9) C(10) 122.4(8) no
C(11) C(12) C(17) 120.0(5) no
C(12) C(13) C(14) 120.6(6) no
C(14) C(15) C(16) 120.3(6) no
C(12) C(17) C(16) 119.1(5) no
C(16) C(17) C(18) 121.1(7) no
C(18) C(19) C(20) 118.6(5) no
C(22) C(21) C(26) 120.5(6) no
C(22) C(23) C(24) 121.4(8) no
C(24) C(25) C(26) 121.3(8) no
C(3) C(2) H(2) 120.3(6) no
C(4) C(3) H(3) 120.7(6) no
C(6) C(5) H(5) 119.4(5) no
C(7) C(6) H(6) 120.1(6) no
C(8) C(7) H(7) 120.0(5) no
C(9) C(8) H(8) 119.6(4) no
C(14) C(13) H(13) 119.6(4) no
C(15) C(14) H(14) 119.8(5) no
C(16) C(15) H(15) 120.0(5) no
C(17) C(16) H(16) 119.5(4) no
C(19) C(18) H(18) 119.5(4) no
C(20) C(19) H(19) 120.8(6) no
C(23) C(22) H(22) 120.4(6) no
C(24) C(23) H(23) 119.4(4) no
C(25) C(24) H(24) 119.8(5) no
C(26) C(25) H(25) 119.1(4) no
C(25) C(26) H(26) 120.8(7) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
P O(1) 1.675(6) yes
P C(21) 1.833(8) yes
O(2) C(20) 1.402(9) yes
C(1) C(10) 1.360(10) yes
C(3) C(4) 1.420(10) no
C(4) C(9) 1.420(10) no
C(6) C(7) 1.400(10) no
C(8) C(9) 1.420(10) no
C(10) C(11) 1.480(10) yes
C(11) C(20) 1.370(10) yes
C(12) C(17) 1.410(10) no
C(14) C(15) 1.400(10) no
C(16) C(17) 1.420(10) no
C(18) C(19) 1.370(10) no
C(21) C(22) 1.400(10) no
C(22) C(23) 1.380(10) no
C(24) C(25) 1.380(10) no
P O(2) 1.664(5) yes
O(1) C(1) 1.411(10) no
C(1) C(2) 1.390(10) no
C(2) C(3) 1.370(10) no
C(4) C(5) 1.420(10) no
C(5) C(6) 1.360(10) no
C(7) C(8) 1.370(10) no
C(9) C(10) 1.450(10) no
C(11) C(12) 1.430(10) no
C(12) C(13) 1.420(10) no
C(13) C(14) 1.390(10) no
C(15) C(16) 1.350(10) no
C(17) C(18) 1.410(10) no
C(19) C(20) 1.400(10) no
C(21) C(26) 1.390(10) no
C(23) C(24) 1.360(10) no
C(25) C(26) 1.390(10) no
C(2) H(2) 0.949(9) no
C(5) H(5) 0.939(9) no
C(7) H(7) 0.951(9) no
C(13) H(13) 0.938(8) no
C(15) H(15) 0.940(10) no
C(18) H(18) 0.941(8) no
C(22) H(22) 0.940(9) no
C(24) H(24) 0.964(9) no
C(26) H(26) 0.948(9) no
C(3) H(3) 0.946(8) no
C(6) H(6) 0.940(10) no
C(8) H(8) 0.944(9) no
C(14) H(14) 0.951(9) no
C(16) H(16) 0.946(9) no
C(19) H(19) 0.944(8) no
C(23) H(23) 0.940(9) no
C(25) H(25) 0.940(9) no
