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_7056775
_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         'Ni, 2(C14 H11 N4 O2 S), (C18 H12 N2), 2(O H2)'
_chemical_formula_sum            'C46 H38 N10 Ni O6 S2'
_chemical_formula_weight         949.69
_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             2017-05-11T16:38:15-00:00
_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                84.137(10)
_cell_angle_beta                 73.892(9)
_cell_angle_gamma                67.836(9)
_cell_formula_units_Z            2
_cell_length_a                   11.9807(9)
_cell_length_b                   12.2072(14)
_cell_length_c                   17.381(2)
_cell_measurement_reflns_used    2621
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.976
_cell_measurement_theta_min      3.549
_cell_volume                     2261.7(4)
_computing_cell_refinement
;
        'Fri Sep 11 14:18:13 2015'
;
_computing_data_collection
;
        'Fri Sep 11 14:18:13 2015'
;
_computing_data_reduction
;
        'Fri Sep 11 14:18:13 2015'
;
_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 0.997
_diffrn_measured_fraction_theta_max 0.831
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0089714
_diffrn_orient_matrix_UB_12      0.0370923
_diffrn_orient_matrix_UB_13      0.0317792
_diffrn_orient_matrix_UB_21      -0.0655383
_diffrn_orient_matrix_UB_22      0.0197471
_diffrn_orient_matrix_UB_23      0.0057752
_diffrn_orient_matrix_UB_31      -0.0023766
_diffrn_orient_matrix_UB_32      -0.0465912
_diffrn_orient_matrix_UB_33      0.0275856
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_av_unetI/netI     0.0946
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.831
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20532
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.831
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.543
_diffrn_reflns_theta_min         3.029
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.582
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.83504
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        'Fri Sep 11 14:18:13 2015'
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_description
;
        'fragment'
;
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.204
_exptl_crystal_size_mid          0.145
_exptl_crystal_size_min          0.095
_refine_diff_density_max         0.882
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     596
_refine_ls_number_reflns         10504
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.1421
_refine_ls_R_factor_gt           0.067
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1005P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1638
_refine_ls_wR_factor_ref         0.2148
_reflns_Friedel_coverage         0
_reflns_number_gt                5499
_reflns_number_total             10504
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj03624h2.cif
_cod_data_source_block           sdqni5
_cod_depositor_comments
'Adding full bibliography for 7056774--7056777.cif.'
_cod_database_code               7056775
_shelx_res_checksum              82124