Experimental and predicted crystal structures of Pigment Red 168 and other dihalogenated anthanthrones
Schmidt, Martin U.; Paulus, Erich F.; Rademacher, Nadine; Day, Graeme M.; Acta Crystallographica Section B 66 (2010) 515–526; doi:10.1107/S0108768110028247

data_2017778
_publ_section_title
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 Experimental and predicted crystal structures of Pigment Red 168 and
 other dihalogenated anthanthrones
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              515
_journal_page_last               526
_journal_paper_doi               10.1107/S0108768110028247
_journal_volume                  66
_journal_year                    2010
_chemical_formula_moiety         'C22 H8 Cl2 O2'
_chemical_formula_sum            'C22 H8 Cl2 O2'
_chemical_formula_weight         375.18
_chemical_melting_point_gt       300
_chemical_name_systematic
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 4,10-Dichloro-anthanthrone
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.780(10)
_cell_angle_beta                 93.270(10)
_cell_angle_gamma                95.260(10)
_cell_formula_units_Z            1
_cell_length_a                   3.7950(10)
_cell_length_b                   9.5270(10)
_cell_length_c                   10.6620(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.0
_cell_measurement_theta_min      4.5
_cell_volume                     368.04(11)
_computing_cell_refinement       'R3m/V-software (Siemens)'
_computing_data_collection       'R3m/V-software (Siemens)'
_computing_data_reduction        'R3m/V-software (Siemens)'
_computing_molecular_graphics    'SHELXTL-PLUS-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL-PLUS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'R3m/V (Siemens)'
_diffrn_measurement_method       omega-2theta
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71072
_diffrn_reflns_av_R_equivalents  0.0905
_diffrn_reflns_av_sigmaI/netI    0.1342
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3548
_diffrn_reflns_theta_full        28.06
_diffrn_reflns_theta_max         28.06
_diffrn_reflns_theta_min         1.99
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 69
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.456
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.973
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             190
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.395
_refine_diff_density_min         -0.447
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.934
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     134
_refine_ls_number_reflns         1774
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.934
_refine_ls_R_factor_all          0.1495
_refine_ls_R_factor_gt           0.0710
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0685P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1484
_refine_ls_wR_factor_ref         0.1776
_reflns_number_gt                842
_reflns_number_total             1774
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            og5041.cif
_cod_data_source_block           pu288
_cod_depositor_comments
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The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_melting_point_gt' since the value was specified 'more
than' ('>') a certain temperature. The value '>300' was changed to
'300' - it should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_sg_symbol_H-M      P_-1
_cod_database_code               2017778