2,3-Benzoquino[15]crown-5
Akihiko Tsuda; Tatsuya Kawamoto; Takumi Oshima; Acta Crystallographica Section C 54 (1998) 1362–1364; doi:10.1107/S010827019800287X

data_2007659
_publ_contact_author
;
Takumi Oshima
Department of Applied Chemistry,
Faculty of Engineering, Osaka University,
1-16 Machikaneyama, Toyonaka, Osaka 560, Japan
;
_publ_section_title
;
 2,3-Benzoquino[15]crown-5
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1362
_journal_page_last               1364
_journal_paper_doi               10.1107/S010827019800287X
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C14 H18 O7'
_chemical_formula_sum            'C14 H18 O7'
_chemical_formula_weight         298.29
_chemical_name_systematic
;
2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-15(1),17-diene-16,19-dione
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_type_scat_source           'International Tables (1974)'
_cell_angle_alpha                90.0
_cell_angle_beta                 98.55(4)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   10.892(6)
_cell_length_b                   15.820(10)
_cell_length_c                   8.223(3)
_cell_measurement_reflns_used    19
_cell_measurement_temperature    293
_cell_measurement_theta_max      17.6
_cell_measurement_theta_min      15.9
_cell_volume                     1401.2(13)
_computing_cell_refinement       'CRYSTAN (Edwards et al., 1995)'
_computing_data_collection       CRYSTAN
_computing_data_reduction        CRYSTAN
_computing_molecular_graphics    CRYSTAN
_computing_publication_material  CRYSTAN
_computing_structure_refinement  CRYSTAN
_computing_structure_solution    cd'CRYSTAN'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Mac Science MXC3'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3595
_diffrn_reflns_theta_max         26.43
_diffrn_standards_decay_%        'not significant'
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.107
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.41
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Polyhedron
_exptl_crystal_F_000             632
_exptl_crystal_size_max          1.2
_exptl_crystal_size_mid          1.0
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.29
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_obs   1.316
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         2217
_refine_ls_R_factor_obs          .061
_refine_ls_shift/esd_max         0.009
_refine_ls_shift/esd_mean        0.0007
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.001Fo^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .063
_reflns_number_observed          2217
_reflns_number_total             2855
_reflns_observed_criterion       refl_observed_if_I_>_2.00_sigma(I)
_cod_data_source_file            oa1046.cif
_cod_data_source_block           tsuda6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 21 time.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) + 0.001Fo^2^]'
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^(Fo) +
0.001Fo^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1401.0(10)
_cod_original_sg_symbol_Hall     ' -P 2yab '
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2007659