Local structure in the disordered solid solution of <i>cis</i>- and <i>trans</i>-perinones
Teteruk, Jaroslav L.; Glinnemann, Jürgen; Heyse, Winfried; Johansson, Kristoffer E.; van de Streek, Jacco; Schmidt, Martin U.; Acta Crystallographica Section B 72 (2016) 416–433; doi:10.1107/S2052520616004972

data_2107536
_publ_section_title
;
 Local structure in the disordered solid solution of <i>cis</i>- and
 <i>trans</i>-perinones
;
_journal_coeditor_code           BI5048
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              416
_journal_page_last               433
_journal_paper_doi               10.1107/S2052520616004972
_journal_volume                  72
_journal_year                    2016
_chemical_formula_moiety         'C26 H12 N4 O2'
_chemical_formula_sum            'C26 H12 N4 O2'
_chemical_formula_weight         412.40
_chemical_name_common            perinone
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 99.002(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.808(3)
_cell_length_b                   4.8032(10)
_cell_length_c                   16.246(4)
_cell_measurement_reflns_used    3946
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      49.471
_cell_measurement_theta_min      5.513
_cell_volume                     910.1(4)
_computing_cell_refinement       'SAINT V6.45 (BRUKER AXS, 2003)'
_computing_data_collection       'SMART V5.628 (BRUKER AXS, 2001)'
_computing_data_reduction        'SAINT V6.45 (BRUKER AXS, 2003)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker AXS three circle goniometer'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  'Incoatec Quazar Multilayer Mirror'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9979
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         69.571
_diffrn_reflns_theta_min         3.790
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.801
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.6135
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(G. M. Sheldrick. SADABS), 2008.)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.158
_refine_diff_density_min         -0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         1677
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0478
_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^)+(0.0345P)^2^+0.4338P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1180
_refine_ls_wR_factor_ref         0.1278
_reflns_number_gt                1225
_reflns_number_total             1677
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bi5048sup1.cif
_cod_data_source_block           solid_solution_293K_Cu
_cod_database_code               2107536
_shelx_estimated_absorpt_t_min   0.795
_shelx_estimated_absorpt_t_max   0.984
_shelx_hkl_checksum              34173
_shelx_res_checksum              63182
_shelxl_version_number           2.013
_cod_database_fobs_code 2107536