6,11-Dihydroxy-1,4-methano-1,4,4a,12a-tetrahydronaphthacene-5,12-dione
Kandasamy Chinnakali; Hoong-Kun Fun; Dipakranjan Mal; Sujit Kumar Ghorai; Nirmal Kumar Hazra; Gur Dayal Nigam; Acta Crystallographica Section C 55 (1999) 776–778; doi:10.1107/S0108270199000657

data_2008455
_publ_section_title
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 6,11-Dihydroxy-1,4-methano-1,4,4a,12a-tetrahydronaphthacene-5,12-dione
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              776
_journal_page_last               778
_journal_paper_doi               10.1107/S0108270199000657
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'C19 H14 O4'
_chemical_formula_weight         306.30
_chemical_name_systematic
;
6,11-Dihydroxy-1,4-methano-1,4,4a-tetrahydronaphthacene-5,12-dione
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.110(10)
_cell_angle_beta                 99.2240(10)
_cell_angle_gamma                113.4620(10)
_cell_formula_units_Z            4
_cell_length_a                   10.27820(10)
_cell_length_b                   11.4269(2)
_cell_length_c                   13.5079(2)
_cell_measurement_reflns_used    4919
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.18
_cell_measurement_theta_min      2.74
_cell_volume                     1410.87(6)
_computing_cell_refinement       'SAINT (Siemens, 1996b)'
_computing_data_collection       'SMART (Siemens, 1996a)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL96
_computing_publication_material  'SHELXTL96 and PARST (Nardelli, 1995)'
_computing_structure_refinement  SHELXTL96
_computing_structure_solution    'SHELXTL96 (Sheldrick, 1996)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device
;
Siemens SMART CCD area detector diffractometer
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0173
_diffrn_reflns_av_sigmaI/netI    0.0422
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11615
_diffrn_reflns_theta_max         31.00
_diffrn_reflns_theta_min         2.74
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Parallelepiped
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.286
_refine_diff_density_min         -0.157
_refine_ls_extinction_coef       0.0196(16)
_refine_ls_extinction_method     'SHELXTL (Sheldrick, 1996)'
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     528
_refine_ls_number_reflns         8434
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.1033
_refine_ls_R_factor_gt           0.0609
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0382P)^2^+0.5786P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1499
_reflns_number_gt                5411
_reflns_number_total             8434
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fr1163.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0382P)^2^+0.5786P] where P=(Fo^2^+2Fc^2^)/3' 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^2^)+(0.0382P)^2^+0.5786P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1410.85(4)
_cod_database_code               2008455