1,8-Dichloroanthracene
del Benites, M.; Maverick, A. W.; Fronczek, F. R.; Acta Crystallographica Section C 52 (1996) 647–648; doi:10.1107/S0108270195014673

data_2004605
_publ_section_title
;
 1,8-Dichloroanthracene
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              647
_journal_page_last               648
_journal_paper_doi               10.1107/S0108270195014673
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C14 H8 Cl2'
_chemical_formula_moiety         'C14 H8 Cl2'
_chemical_formula_sum            'C14 H8 Cl2'
_chemical_formula_weight         247.13
_chemical_name_systematic        1,8-dichloroanthracene
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n a 21'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   15.410(3)
_cell_length_b                   3.953(1)
_cell_length_c                   18.081(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      13
_cell_measurement_theta_min      10
_cell_volume                     1101.4(5)
_computing_cell_refinement       'CAD-4 Operations Manual'
_computing_data_collection       'CAD-4 Operations Manual (Enraf-Nonius, 1977)'
_computing_data_reduction        'MolEN PROCESS (Fair, 1990)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'MolEN CIF IN'
_computing_structure_refinement  'MolEN LSFM'
_computing_structure_solution    'direct methods (MULTAN80; Main et al., 1980)'
_diffrn_measurement_device       'Enraf -Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  'R~int~: no redundant data'
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1952
_diffrn_reflns_theta_max         30.00
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.554
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.949
_exptl_absorpt_correction_type   '\y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.49
_refine_diff_density_min         -0.35
_refine_ls_abs_structure_details
;
The structure with the opposite sense of the polar axis was refined under
identical circumstances, however no significant coordinate shifts nor
differences in agreement indices were noted. The reported configuration
is arbitrarily chosen.
;
_refine_ls_extinction_coef       0.18E-5(1)
_refine_ls_extinction_method     'isotropic (Zachariasen, 1963)'
_refine_ls_goodness_of_fit_obs   1.955
_refine_ls_hydrogen_treatment    'H atoms riding (C---H 0.95\%A)'
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1358
_refine_ls_R_factor_obs          0.057
_refine_ls_shift/esd_max         0.003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F~o~^2^/[\s^2^(F~o~^2^) + 0.0004F~o~^4^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.059
_reflns_number_observed          1358
_reflns_number_total             1664
_reflns_observed_criterion       >1.0\s(I)
_cod_data_source_file            fg1096.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 4F~o~^2^/[\s^2^(F~o~^2^) +
0.0004F~o~^4^]' 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^) + 0.0004F~o~^4^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1101.4(9)
_cod_database_code               2004605