8,16-Methano-16<i>H</i>-dinaphtho[2,1-<i>d</i>:1',2'-<i>g</i>][1,3]dioxocine-2,14-diol
Klei, H. E.; Callegari, E.; Edwards, J. M.; Kelly, J. A.; Acta Crystallographica Section C 51 (1995) 2621–2624; doi:10.1107/S0108270195003520

data_2004319
_publ_section_title
8,16-Methano-16<i>H</i>-dinaphtho[2,1-<i>d</i>:1',2'-<i>g</i>][1,3]dioxocine-2,14-diol
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2621
_journal_page_last               2624
_journal_paper_doi               10.1107/S0108270195003520
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C23 H16 O4'
_chemical_formula_sum            'C23 H16 O4'
_chemical_formula_weight         356.40
_chemical_melting_point          510
_chemical_name_systematic
;
8,16-Methano-16H-dinaphtho[2,1-d:1',2'-g][1,3]dioxocin-2,14-diol
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 104.93(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.458(2)
_cell_length_b                   16.969(3)
_cell_length_c                   9.739(2)
_cell_measurement_reflns_used    16
_cell_measurement_temperature    298
_cell_measurement_theta_max      27.7
_cell_measurement_theta_min      4.2
_cell_volume                     1670.0(6)
_computing_cell_refinement       'Siemens SHELXTL-Plus (VMS)'
_computing_data_collection       'Siemens SHELXTL-Plus (VMS)'
_computing_data_reduction        'Siemens SHELXTL-Plus (VMS)'
_computing_molecular_graphics    'Biosym Insight II/Discover'
_computing_publication_material  'Microsoft Word for Windows 6.0'
_computing_structure_refinement  'Siemens SHELXTL-Plus (VMS)'
_computing_structure_solution    'Siemens SHELXTL-Plus (VMS)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device       'Siemens R3m/V diffractometer'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1708
_diffrn_reflns_theta_max         50
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.789
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            amber
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_description       prism
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.21
_refine_ls_extinction_coef       '\c = 0.017(2)'
_refine_ls_extinction_method     'F^*^ = F[1 + 0.002\cF^2^/sin(2\q)]^-1/4^'
_refine_ls_goodness_of_fit_obs   1.25
_refine_ls_hydrogen_treatment    'noref except for the positions of H18 and H27'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         1283
_refine_ls_R_factor_all          0.0751
_refine_ls_R_factor_obs          0.0561
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(\s^2^(F)+0.0021F^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0796
_refine_ls_wR_factor_obs         0.0730
_reflns_number_observed          1283
_reflns_number_total             1708
_reflns_observed_criterion       '[F > 3\s(F)]'
_cod_data_source_file            sz1012.cif
_cod_data_source_block           h001
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/(\s^2^(F)+0.0021F^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^(F)+0.0021F^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2004319