#------------------------------------------------------------------------------
#$Date: 2022-09-28 16:56:03 +0300 (Wed, 28 Sep 2022) $
#$Revision: 278244 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/12/2001224.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_2001224
loop_
_publ_author_name
'Fitzgerald, L. J.'
'Gerkin, R. E.'
'Wei, G. P.'
'Rawal, V. H.'
_publ_section_title
;
 Structure of diphenanthro[1,2-b;2',1'-d]furan at 191 K
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1949
_journal_page_last               1952
_journal_paper_doi               10.1107/S0108270193003609
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C28 H16 O'
_chemical_formula_weight         368.43
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_type_scat_source
; C & O:International Tables for X-ray Crystallography, (Cromer & Waber,
 1974); H : Stewart, Davidson & Simpson (1965)
;
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   6.806(3)
_cell_length_b                   34.693(4)
_cell_length_c                   7.678(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    191
_cell_measurement_theta_max      15
_cell_measurement_theta_min      13.5
_cell_volume                     1812.9(10)
_diffrn_measurement_device       'Rigaku AFC5S'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3092
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        +-3.2
_diffrn_standards_interval_count 150
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    0.0748
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_diffrn    1.35
_exptl_crystal_description       'Rectangular chunk, clear'
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.23
_refine_ls_goodness_of_fit_obs   1.59
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     165
_refine_ls_number_reflns         1320
_refine_ls_R_factor_obs          0.047
_refine_ls_shift/esd_max         <0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=σF⁻²
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.049
_reflns_number_observed          1320
_reflns_number_total             3092
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            st1052.cif
_cod_data_source_block           st1052_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=\s~F~^-2^' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w=\s~F~^-2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1812.9(8)
_cod_original_formula_sum        'C28 H16 O1'
_cod_database_code               2001224
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 x+1/2,-y+1/2,-z+1/2
4 -x,y+1/2,-z
5 -x,-y,-z
6 x+1/2,y,-z+1/2
7 -x+1/2,y+1/2,z+1/2
8 x,-y+1/2,z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O(1) .2629(3) .250000 .9357(2)
C(1) .1495(3) .28175(6) .9810(3)
C(2) -.0312(3) .27078(6) 1.0476(2)
C(3) -.1599(3) .29972(6) 1.1056(3)
C(4) -.1004(3) .33735(6) 1.0987(3)
C(5) .0359(4) .41912(7) 1.0954(3)
C(6) .0995(4) .45654(7) 1.0858(4)
C(7) .2779(4) .46543(7) 1.0057(4)
C(8) .3929(4) .43660(7) .9401(3)
C(9) .4579(3) .36738(6) .8889(3)
C(10) .4027(3) .33015(6) .8972(3)
C(11) .2152(3) .31983(6) .9680(3)
C(12) .0860(3) .34852(6) 1.0327(2)
C(13) .1492(3) .38843(6) 1.0274(3)
C(14) .3342(3) .39760(6) .9522(3)
H(4) -.190(3) .3569(5) 1.140(2)
H(5) -.088(3) .4130(6) 1.149(3)
H(6) .020(4) .4774(7) 1.135(3)
H(7) .317(3) .4921(7) .999(3)
H(8) .522(4) .4425(6) .886(3)
H(9) .583(3) .3743(5) .842(2)
H(10) .483(3) .3098(6) .855(3)
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
C(2)' C(2) C(1) 105.9(3) no
C(1)' O(1) C(1) 104.9(3) no
O(1) C(1) C(2) 111.6(3) no
O(1) C(1) C(11) 123.6(3) no
C(1) C(2) C(3) 118.3(3) no
C(2) C(1) C(11) 124.7(3) no
C(1) C(11) C(12) 116.1(3) no
C(1) C(11) C(10) 123.2(3) no
C(10) C(11) C(12) 120.6(3) no
C(11) C(12) C(13) 118.5(3) no
C(4) C(12) C(11) 119.1(3) no
C(12) C(13) C(14 119.2(3) no
C(13) C(14) C(9) 119.7(3) no
C(11) C(10) C(9) 120.4(3) no
C(10) C(9) C(14) 121.5(3) no
C(9) C(14) C(8) 120.9(3) no
C(14) C(8) C(7) 121.0(3) no
C(8) C(7) C(6) 119.9(3) no
C(7) C(6) C(5) 120.5(3) no
C(6) C(5) C(13) 121.4(3) no
C(5) C(13) C(14) 117.7(3) no
C(5) C(13) C(12) 123.2(3) no
C(13) C(14) C(8) 119.4(3) no
C(13) C(12) C(4) 122.4(3) no
C(12) C(4) C(3) 122.6(3) no
C(4) C(3) C(2) 119.0(3) no
C(3) C(2) C(2)' 135.6(3) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
O(1) C(1) 1.389(4) no
C(1) C(2) 1.385(4) no
C(2) C(3) 1.405(4) no
C(3) C(4) 1.368(4) no
C(4) C(12) 1.420(4) no
C(11) C(12) 1.418(4) no
C(12) C(13) 1.450(4) no
C(10) C(11) 1.433(4) no
C(10) C(9) 1.346(4) no
C(9) C(14) 1.430(4) no
C(13) C(14) 1.422(4) no
C(8) C(14) 1.414(4) no
C(7) C(8) 1.366(4) no
C(6) C(7) 1.396(4) no
C(6) C(5) 1.370(4) no
C(5) C(13) 1.414(4) no
