Supramolecular interactions in a 1:1 co-crystal of acridine and 3-chlorothiophene-2-carboxylic acid
Prajina, Olakkandiyil; Thomas Muthiah, Packianathan; Perdih, Franc; Acta Crystallographica Section E 72 (2016) 659–662; doi:10.1107/S2056989016005685

data_2241644
_publ_section_title
;
 Supramolecular interactions in a 1:1 co-crystal of acridine and
 3-chlorothiophene-2-carboxylic acid
;
_journal_coeditor_code           HG5473
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              659
_journal_page_last               662
_journal_paper_doi               10.1107/S2056989016005685
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C5 H3 Cl O2 S, C13 H9 N'
_chemical_formula_moiety         'C5 H3 Cl O2 S, C13 H9 N'
_chemical_formula_sum            'C18 H12 Cl N O2 S'
_chemical_formula_weight         341.80
_chemical_name_systematic
;
Acridine--3-chlorothiophene-2-carboxylic acid (1/1)
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                107.577(5)
_cell_angle_beta                 97.706(5)
_cell_angle_gamma                93.953(5)
_cell_formula_units_Z            2
_cell_length_a                   7.3371(4)
_cell_length_b                   8.3286(5)
_cell_length_c                   13.3819(8)
_cell_measurement_reflns_used    2635
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1930
_cell_measurement_theta_min      3.8670
_cell_volume                     767.32(8)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2013)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009) and Mercury (Macrae <i>et al.</i>, 2008)
;
_computing_publication_material
;
PLATON (Spek, 2009) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4933
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'Agilent SuperNova Dual Source diffractometer with an Atlas detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7182
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.820
_exptl_absorpt_coefficient_mu    0.393
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81299
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis Pro; Agilent, 2013)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_description       plate
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.210
_refine_diff_density_min         -0.231
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         3516
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0381
_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^)+(0.0488P)^2^+0.1330P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0943
_refine_ls_wR_factor_ref         0.1091
_reflns_number_gt                2722
_reflns_number_total             3516
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hg5473sup1.cif
_cod_data_source_block           I
_cod_database_code               2241644
_cod_database_fobs_code          2241644
_shelx_estimated_absorpt_t_min   0.798
_shelx_estimated_absorpt_t_max   0.962
_shelx_hkl_checksum              7766
_shelx_res_checksum              68136