4a-Phenylperhydro-1,4-dioxacyclopropa[<i>cd</i>]pentalene
Banwell, M. G.; Hockless, D. C. R.; Walter, J. M.; Acta Crystallographica Section C 52 (1996) 368–369; doi:10.1107/S0108270195010882

data_2004550
_publ_section_title
;
 4a-Phenylperhydro-1,4-dioxacyclopropa[<i>cd</i>]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       \q/2\q
_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 = 4F~o~^2^/[\s^2^(F~o~^2^) + (0.010F~o~^2^)^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