A Diiodo-Substituted 9-Anthracenone
Thalji, Reema K.; Garcia, Gabriel; Asfaw, Bruktawit; Rodriguez, Augusto; Fronczek, Frank R.; Acta Crystallographica Section C 53 (1997) 1138–1139; doi:10.1107/S0108270197004460

data_2006375
_publ_section_title
;
 A Diiodo-Substituted 9-Anthracenone
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1138
_journal_page_last               1139
_journal_paper_doi               10.1107/S0108270197004460
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'C19 H12 I2 O2'
_chemical_formula_weight         526.11
_chemical_name_systematic
;
1,8-Diiodo-10-hydroxy-10-(3-methyl-but-3-en-1-ynyl)-10H-anthracen-9-one
;
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.1170(10)
_cell_length_b                   14.4592(6)
_cell_length_c                   15.8539(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    297
_cell_measurement_theta_max      14
_cell_measurement_theta_min      8
_cell_volume                     3465.3(3)
_computing_cell_refinement       'CAD-4 Operations Manual'
_computing_data_collection       'CAD-4 Operations Manual (Enraf-Nonius, 1977)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  MolEN
_computing_structure_refinement  MolEN
_computing_structure_solution    'MULTAN80 (Main et al., 1980)'
_diffrn_measurement_device       Enraf_Nonius_CAD4
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.033
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10786
_diffrn_reflns_theta_max         29.97
_diffrn_standards_decay_%        0.82
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.597
_exptl_absorpt_correction_T_max  0.178
_exptl_absorpt_correction_T_min  0.127
_exptl_absorpt_correction_type   \y_scans_(North,_Phillips_&_Mathews,_1968)
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.017
_exptl_crystal_density_method    not_measured
_exptl_crystal_description       cuboidal
_exptl_crystal_F_000             1984
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.48
_refine_diff_density_max         1.36
_refine_diff_density_min         -0.23
_refine_ls_extinction_coef       9.2E-8(4)
_refine_ls_extinction_method     'isotropic (Zachariasen, 1963)'
_refine_ls_goodness_of_fit_obs   1.880
_refine_ls_hydrogen_treatment
'H atoms riding [C---H 0.95\%A; U(H) = 1.3U~eq~(C)]'
_refine_ls_number_parameters     209
_refine_ls_number_reflns         3815
_refine_ls_R_factor_obs          .045
_refine_ls_shift/esd_max         0.029
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/[\s^2^(Fo^2^) + 0.0004Fo^4^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .054
_reflns_number_observed          3815
_reflns_number_total             5037
_reflns_observed_criterion       >\s(I)
_cod_data_source_file            cf1169.cif
_cod_data_source_block           DIIODIDE
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4Fo^2^/[\s^2^(Fo^2^) +
0.0004Fo^4^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 4Fo^2^/[\s^2^(Fo^2^) + 0.0004Fo^4^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3465.3(6)
_cod_database_code               2006375