Crystal structure, Hirshfeld surface analysis, spectroscopic and biological studies on sulfamethazine and sulfaquinoxaline ternary complexes with 2,2′-biquinoline
Villa-Pérez, C.; Cadavid-Vargas, J. F.; Di Virgilio, A. L.; Echeverría, G. A.; Camí, G. E.; Soria, D. B.; New Journal of Chemistry 42 (2018) 891–; doi:10.1039/C7NJ03624H

data_7056776
_publ_section_title
;
 Crystal structure, Hirshfeld surface analysis, spectroscopic and
 biological studies on sulfamethazine and sulfaquinoxaline ternary
 complexes with 2,2&#x2032;-biquinoline
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              891
_journal_paper_doi               10.1039/C7NJ03624H
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety
'Cu, (C14 H11 N4 O2 S), (C18 H12 N2), (C H4 O)'
_chemical_formula_sum            'C33 H27 Cl Cu N6 O3 S'
_chemical_formula_weight         686.65
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2017-05-11T14:55:06-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2017-07-04 deposited with the CCDC.
2017-12-01 downloaded from the CCDC.
;
_cell_angle_alpha                81.383(5)
_cell_angle_beta                 75.712(7)
_cell_angle_gamma                63.935(7)
_cell_formula_units_Z            2
_cell_length_a                   10.0919(9)
_cell_length_b                   10.1848(6)
_cell_length_c                   17.0127(11)
_cell_measurement_reflns_used    3061
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.153
_cell_measurement_theta_min      4.835
_cell_volume                     1520.5(2)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
        (compiled Jan 14 2014,18:38:05)
;
_computing_data_collection
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
        (compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
        (compiled Jan 14 2014,18:38:05)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0604
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.142531
_diffrn_orient_matrix_UB_12      -0.0287846
_diffrn_orient_matrix_UB_13      0.0283394
_diffrn_orient_matrix_UB_21      -0.0156819
_diffrn_orient_matrix_UB_22      0.0404873
_diffrn_orient_matrix_UB_23      0.0865614
_diffrn_orient_matrix_UB_31      -0.0978174
_diffrn_orient_matrix_UB_32      0.161091
_diffrn_orient_matrix_UB_33      -0.0213454
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_unetI/netI     0.0689
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11418
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.407
_diffrn_reflns_theta_min         4.839
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.843
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.92779
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
        (compiled Jan 14 2014,18:38:05)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.5
_exptl_crystal_description       fragment
_exptl_crystal_F_000             706
_exptl_crystal_size_max          0.216
_exptl_crystal_size_mid          0.108
_exptl_crystal_size_min          0.019
_refine_diff_density_max         0.42
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         5930
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0446
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0551P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1055
_refine_ls_wR_factor_ref         0.1199
_reflns_Friedel_coverage         0
_reflns_number_gt                4545
_reflns_number_total             5930
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj03624h2.cif
_cod_data_source_block           sdqcu5a
_cod_depositor_comments
'Adding full bibliography for 7056774--7056777.cif.'
_cod_database_code               7056776
_shelx_res_checksum              27130