The co-crystal 4,6-diacetylresorcinol–1-aminopyrene (2/1)
Magrashi, Maryam Ali; Aazam, Elham Shafik; Acta Crystallographica Section E 78 (2022) 679–681; doi:10.1107/S2056989022005588

data_2244107
_publ_section_title
;
 The co-crystal 4,6-diacetylresorcinol--1-aminopyrene (2/1)
;
_journal_coeditor_code           YK2169
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              679
_journal_page_last               681
_journal_paper_doi               10.1107/S2056989022005588
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac          'C16 H11 N, 2C10 H10 O4'
_chemical_formula_moiety         'C16 H11 N, 2(C10 H10 O4)'
_chemical_formula_sum            'C36 H31 N O8'
_chemical_formula_weight         605.62
_chemical_name_systematic
;
4,6-Diacetylresorcinol--1-aminopyrene (2/1)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/2
_cell_angle_alpha                90
_cell_angle_beta                 113.758(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.7222(14)
_cell_length_b                   9.7870(6)
_cell_length_c                   16.9398(15)
_cell_measurement_reflns_used    9850
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      33.1656
_cell_measurement_theta_min      2.3782
_cell_volume                     2840.9(4)
_computing_cell_refinement
;
SAINT (Bruker, 2021)
;
_computing_data_collection
;
APEX4 (Bruker, 2021)
;
_computing_data_reduction
;
SAINT (Bruker, 2021)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2019/2</i> (Sheldrick, 2015b),
<i>ShelXle</i> (H\"ubschle <i>et al.</i>,  2011)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 7.4074
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
;
Bruker AXS D8 Quest diffractometer with PhotonII charge-integrating pixel
array detector (CPAD)
;
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            33773
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_min         2.492
_diffrn_source                   'fine focus sealed tube X-ray source'
_diffrn_source_current           0.03
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6734
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS;  Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_description       block
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.220
_refine_diff_density_max         0.347
_refine_diff_density_min         -0.263
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         4316
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.150
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0611
_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^)+(0.0356P)^2^+4.9256P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1492
_refine_ls_wR_factor_ref         0.1529
_reflns_number_gt                3741
_reflns_number_total             4316
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yk2169sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2244107
_shelx_estimated_absorpt_t_min   0.956
_shelx_estimated_absorpt_t_max   0.978
_shelx_hkl_checksum              29989
_shelx_res_checksum              93386
_cod_database_fobs_code 2244107