#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/45/2004550.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_2004550
loop_
_publ_author_name
'Banwell, M. G.'
'Hockless, D. C. R.'
'Walter, J. M.'
_publ_section_title
;
 4a-Phenylperhydro-1,4-dioxacyclopropa[cd]pentalene
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              368
_journal_page_last               369
_journal_paper_doi               10.1107/S0108270195010882
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C12 H12 O2'
_chemical_formula_sum            'C12 H12 O2'
_chemical_formula_weight         188.23
_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'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 91.73(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.178(2)
_cell_length_b                   12.0830(10)
_cell_length_c                   12.492(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    213.2
_cell_measurement_theta_max      49.8
_cell_measurement_theta_min      41.7
_cell_volume                     932.1(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1988)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1992)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SAPI91 (Fan, 1991)'
_diffrn_ambient_temperature      213.0(10)
_diffrn_measurement_device       'Rigaku AFC-6R'
_diffrn_measurement_method       θ/2θ
_diffrn_radiation_monochromator  'equatorial graphite'
_diffrn_radiation_source         'Rigaku RU200B rotating Cu anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.047
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1533
_diffrn_reflns_theta_max         60.01
_diffrn_reflns_theta_min         1.50
_diffrn_standards_decay_%        -4.40
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.729
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.898
_exptl_absorpt_correction_type
'empirical using azimuthal (\y) scans (North, Phillips & Mathews, 1968)'
_exptl_absorpt_process_details   psi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_description       plate
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.15
_refine_diff_density_min         -0.16
_refine_ls_extinction_coef       7E-7(3)
_refine_ls_extinction_method
'Zachariasen (1968) type II, Gaussian isotropic'
_refine_ls_goodness_of_fit_obs   1.620
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         783
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0380
_refine_ls_shift/esd_max         0.0330
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 4Fₒ²/[σ²(Fₒ²) + (0.010Fₒ²)²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0350
_reflns_number_observed          783
_reflns_number_total             1463
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ta1041.cif
_cod_data_source_block           MGB3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '
w = 4F~o~^2^/[\s^2^(F~o~^2^) + (0.010F~o~^2^)^2^]' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 4F~o~^2^/[\s^2^(F~o~^2^) +
(0.010F~o~^2^)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        932.1(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2004550
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_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
O(1) 0.056(2) 0.030(2) 0.0280(10) 0.0030(10) -0.0060(10) 0.0000(10)
O(4) 0.0300(10) 0.041(2) 0.050(2) -0.0030(10) 0.0120(10) -0.0100(10)
C(1') 0.031(2) 0.025(2) 0.026(2) -0.006(2) 0.005(2) 0.005(2)
C(2a) 0.045(2) 0.029(2) 0.041(3) -0.005(2) 0.002(2) -0.005(2)
C(2b) 0.047(2) 0.034(3) 0.046(3) 0.009(2) 0.009(2) 0.003(2)
C(2) 0.049(3) 0.034(3) 0.033(2) 0.000(2) -0.005(2) -0.007(2)
C(2') 0.030(2) 0.032(3) 0.034(2) 0.002(2) -0.001(2) 0.004(2)
C(3) 0.037(2) 0.053(3) 0.051(3) 0.014(2) 0.003(2) 0.003(2)
C(3') 0.038(2) 0.033(3) 0.048(3) 0.006(2) 0.009(2) 0.001(2)
C(4b) 0.039(2) 0.029(2) 0.030(2) -0.001(2) 0.004(2) 0.002(2)
C(4a) 0.029(2) 0.028(2) 0.029(2) 0.001(2) 0.003(2) 0.000(2)
C(4') 0.054(3) 0.026(3) 0.041(3) 0.003(2) 0.010(2) -0.005(2)
C(5') 0.052(3) 0.035(3) 0.036(2) -0.005(2) -0.006(2) -0.008(2)
C(6') 0.032(2) 0.033(2) 0.034(2) -0.001(2) -0.001(2) 0.001(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
O(1) .5875(4) .0874(2) .7111(2) .0381(8) Uani
O(4) .9227(4) .0679(2) .7981(2) .0400(8) Uani
C(1') .6337(5) .1555(3) .8911(3) .0280(10) Uani
C(2a) .5927(6) -0.1053(3) .7354(3) .0390(10) Uani
C(2b) .8116(7) -0.1194(4) .7944(3) .0430(10) Uani
C(2) .5706(7) -.0153(3) .6531(3) .0390(10) Uani
C(2') .4252(6) .1996(3) .8898(3) .0320(10) Uani
C(3) .9923(7) -.0412(4) .7687(4) .0470(10) Uani
C(3') .3698(6) .2757(3) .9660(3) .0400(10) Uani
C(4b) .6368(6) -.0520(3) .8419(3) .0320(10) Uani
C(4a) .6943(5) .0667(3) .8124(3) .0290(10) Uani
C(4') .5176(7) .3103(3) 1.0443(3) .0400(10) Uani
C(5') .7234(7) .2663(4) 1.0459(3) .0410(10) Uani
C(6') .7828(6) .1895(3) .9704(3) .0330(10) Uani
H(2a) .492(5) -0.170(3) .730(3) .050(10) Uiso
H(2b) .841(7) -0.194(4) .827(4) .100(10) Uiso
H(2') .320(5) .176(3) .838(3) .050(10) Uiso
H(3') .227(6) .302(3) .969(3) .050(10) Uiso
H(4b) .567(5) -.069(3) .908(3) .034(10) Uiso
H(4') .467(5) .356(3) 1.103(2) .040(10) Uiso
H(5') .818(5) .288(3) 1.102(3) .040(10) Uiso
H(6') .928(5) .153(3) .967(3) .060(10) Uiso
H(21) .422(5) -.016(3) .615(2) .034(9) Uiso
H(22) .690(5) -.014(3) .593(3) .050(10) Uiso
H(31) 1.120(6) -.061(3) .811(3) .060(10) Uiso
H(32) 1.021(5) -.039(3) .684(3) .050(10) Uiso
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.018 0.009
;
International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8
and 6.1.1.4)
;
H 0.000 0.000
;
International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8
and 6.1.1.4)
;
O 0.049 0.032
;
International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8
and 6.1.1.4)
;
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
1 0 1
0 2 2
0 0 2
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) O(1) C(4a) 108.6(3) yes
C(3) O(4) C(4a) 109.1(3) yes
C(2') C(1') C(4a) 120.7(3) yes
C(2') C(1') C(6') 119.1(3) yes
C(4a) C(1') C(6') 120.1(3) yes
C(2b) C(2a) C(2) 118.2(4) yes
C(2b) C(2a) C(4b) 59.0(2) yes
C(2) C(2a) C(4b) 108.0(3) yes
C(2a) C(2b) C(3) 118.5(4) yes
C(2a) C(2b) C(4b) 59.3(2) yes
C(3) C(2b) C(4b) 107.0(4) yes
O(1) C(2) C(2a) 106.0(3) yes
C(1') C(2') C(3') 119.8(4) yes
O(4) C(3) C(2b) 106.9(3) yes
C(2') C(3') C(4') 121.3(4) yes
C(2a) C(4b) C(2b) 61.7(3) yes
C(2a) C(4b) C(4a) 103.1(3) yes
C(2b) C(4b) C(4a) 103.9(3) yes
O(1) C(4a) O(4) 108.6(3) yes
O(1) C(4a) C(1') 109.6(3) yes
O(1) C(4a) C(4b) 105.9(3) yes
O(4) C(4a) C(1') 109.9(3) yes
O(4) C(4a) C(4b) 106.1(3) yes
C(1') C(4a) C(4b) 116.5(3) yes
C(3') C(4') C(5') 118.9(4) yes
C(4') C(5') C(6') 120.9(4) yes
C(1') C(6') C(5') 120.0(3) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
O(1) C(2) 1.440(4) yes
O(1) C(4a) 1.431(4) yes
O(4) C(3) 1.438(5) yes
O(4) C(4a) 1.428(4) yes
C(1') C(2') 1.393(4) yes
C(1') C(4a) 1.511(5) yes
C(1') C(6') 1.394(4) yes
C(2a) C(2b) 1.530(5) yes
C(2a) C(2) 1.500(5) yes
C(2a) C(4b) 1.495(5) yes
C(2b) C(3) 1.505(6) yes
C(2b) C(4b) 1.490(5) yes
C(2') C(3') 1.374(5) yes
C(3') C(4') 1.382(5) yes
C(4b) C(4a) 1.525(5) yes
C(4') C(5') 1.378(5) yes
C(5') C(6') 1.380(5) yes
