Binary charge-transfer complexes using pyromellitic acid dianhydride featuring C—H···O hydrogen bonds
Hill, Tania N.; Lemmerer, Andreas; Acta Crystallographica Section E 74 (2018) 1772–1777; doi:10.1107/S2056989018015645

data_2242723
_publ_section_title
;
 Binary charge-transfer complexes using pyromellitic acid dianhydride
 featuring C---H&#x00B7;&#x00B7;&#x00B7;O hydrogen bonds
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1772
_journal_page_last               1777
_journal_paper_doi               10.1107/S2056989018015645
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C10 H2 O6, C15 H12'
_chemical_formula_moiety         'C10 H2 O6, C15 H12'
_chemical_formula_sum            'C25 H14 O6'
_chemical_formula_weight         410.36
_chemical_name_common
;
Pyromellitic acid dianhydride--9-methylanthracene (1/1)
;
_chemical_name_systematic
;
Pyromellitic acid dianhydride--9-methylanthracene (1/1)
;
_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   geom
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                99.109(4)
_cell_angle_beta                 99.941(4)
_cell_angle_gamma                92.219(4)
_cell_formula_units_Z            2
_cell_length_a                   7.1012(8)
_cell_length_b                   9.5674(12)
_cell_length_c                   13.6147(16)
_cell_measurement_reflns_used    4805
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.2
_cell_measurement_theta_min      3.46
_cell_volume                     897.53(19)
_computing_cell_refinement
;
SAINT-Plus (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT-Plus and XPREP (Bruker 2016)
;
_computing_molecular_graphics
;
Ortep-3 for Windows (Farrugia, 2012) and Mercury (Macrae <i>et al.</i>,
2006)
;
_computing_publication_material
;
WinGX publication routines (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL-2017/1 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS-97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device_type  'Bruker D8 Venture Photon CCD area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0749
_diffrn_reflns_av_unetI/netI     0.054
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20202
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.497
_diffrn_reflns_theta_min         3.044
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.109
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.9
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.185
_exptl_crystal_size_mid          0.063
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.67
_refine_diff_density_min         -0.277
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     281
_refine_ls_number_reflns         3280
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1148
_refine_ls_R_factor_gt           0.0725
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1395P)^2^+0.5023P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1941
_refine_ls_wR_factor_ref         0.2226
_reflns_number_gt                2159
_reflns_number_total             3280
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            eb2013sup1.cif
_cod_data_source_block           III
_cod_database_code               2242723
_cod_database_fobs_code          2242723
_shelx_estimated_absorpt_t_min   0.98
_shelx_estimated_absorpt_t_max   0.995
_shelx_hkl_checksum              48972
_shelx_res_checksum              52061