Two polymorphs of 1,8-dichloroanthracene
Müller, Peter; Fronczek, Frank R.; Smith, Stacey J.; Mako, Teresa; Levine, Mindy; Acta Crystallographica Section C 69 (2013) 199–203; doi:10.1107/S0108270113001790

data_2018784
_publ_section_title
;
 Two polymorphs of 1,8-dichloroanthracene
;
_journal_coeditor_code           GZ3224
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              199
_journal_page_last               203
_journal_paper_doi               10.1107/S0108270113001790
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C14 H8 Cl2'
_chemical_formula_moiety         'C14 H8 Cl2'
_chemical_formula_sum            'C14 H8 Cl2'
_chemical_formula_weight         247.10
_chemical_name_systematic
;
1,8-dichloroanthracene
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.331(2)
_cell_length_b                   3.8621(5)
_cell_length_c                   18.087(2)
_cell_measurement_reflns_used    4800
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      36.45
_cell_measurement_theta_min      2.54
_cell_volume                     1070.9(2)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction        'DENZO and SCALEPACK (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0285
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            24420
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         36.45
_diffrn_reflns_theta_min         2.89
_exptl_absorpt_coefficient_mu    0.568
_exptl_absorpt_correction_T_max  0.9559
_exptl_absorpt_correction_T_min  0.8346
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SCALEPACK; Otwinowski & Minor 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.371
_refine_diff_density_min         -0.273
_refine_ls_abs_structure_details 'Flack (1983), with 2320 Friedel pairs'
_refine_ls_abs_structure_Flack   0.42(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         4919
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0280
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0379P)^2^+0.2409P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0706
_refine_ls_wR_factor_ref         0.0720
_reflns_number_gt                4717
_reflns_number_total             4919
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gz3224.cif
_cod_data_source_block           I_ortho
_cod_database_code               2018784