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_7056774
_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_sum            'C28 H22 F12 N4 O4 P2'
_chemical_formula_weight         768.43
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_block_doi                 10.5517/ccdc.csd.cc1mkctc
_audit_creation_date             2016-09-14
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2016-09-26 deposited with the CCDC.
2017-12-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.974(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.835(2)
_cell_length_b                   16.2476(17)
_cell_length_c                   10.2530(10)
_cell_measurement_reflns_used    9950
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.38
_cell_measurement_theta_min      3.54
_cell_volume                     3254.3(6)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      99.99
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            27076
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.349
_diffrn_reflns_theta_min         2.262
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.234
_exptl_absorpt_correction_T_max  0.7530
_exptl_absorpt_correction_T_min  0.6138
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_description       block
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.309
_exptl_crystal_size_mid          0.076
_exptl_crystal_size_min          0.036
_refine_diff_density_max         0.992
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         5878
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0817
_refine_ls_R_factor_gt           0.0686
_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^)+(0.1273P)^2^+2.0518P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1921
_refine_ls_wR_factor_ref         0.2023
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4606
_reflns_number_total             5878
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj03624h2.cif
_cod_data_source_block           cref
_cod_depositor_comments
;

2018-01-31
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel

 Adding full bibliography for 7056774--7056777.cif.
;
_cod_original_formula_sum        'C18.67 H14.67 F8 N2.67 O2.67 P1.33'
_cod_original_formula_units_Z    6
_cod_original_formula_weight     512.29
_cod_database_code               7056774
_shelx_estimated_absorpt_t_max   0.924
_shelx_estimated_absorpt_t_min   0.545
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C018(H01A,H01B), C01C(H01E,H01F)
2.b Aromatic/amide H refined with riding coordinates:
 C00S(H00S), C00V(H00V), C00W(H00W), C00X(H00X), C00Z(H00Z), C012(H012),
 C014(H014), C015(H015), C016(H016), C019(H019), C01A(H01C), C01B(H01D)
2.c Idealised Me refined as rotating group:
 C01D(H01G,H01H,H01I), C01E(H01J,H01K,H01L)
;
_shelx_res_checksum              56992
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'