Molecular structures of two copper complexes with the pharmaceuticals norfloxacin and tinidazole, when powder X-ray diffraction assists multi-domain single-crystal X-ray diffraction
Tobón Zapata, Gloria Elena; Martínez Carmona, Dina Marcela; Echeverría, Gustavo Alberto; Piro, Oscar Enrique; Acta Crystallographica Section B 78 (2022) –; doi:10.1107/S2052520622003766

data_2108994
_publ_section_title
;
 Molecular structures of two copper complexes with the pharmaceuticals
 norfloxacin and tinidazole, when powder X-ray diffraction assists
 multi-domain single-crystal X-ray diffraction
;
_journal_coeditor_code           YV5004SUP1
_journal_issue                   '3 Part 2'
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052520622003766
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac          '[Cu (C16 H18 F1 N3 O3)2] S O4, 7H2 O1'
_chemical_formula_moiety         'C32 H35 Cu F2 N6 O6  2+, S O4 2-, 7(H2 O1)'
_chemical_formula_sum            'C32 H50 Cu F2 N6 O17 S'
_chemical_formula_weight         924.38
_chemical_name_systematic
'Bis[1-ethyl-6-fluoro-4-oxo-7-(piperazin-1-ium-4-yl)-1,4-dihydroquinoline-3-carboxylato]copper(II) sulfate heptahydrate, '
_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'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 104.450(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.4613(3)
_cell_length_b                   31.2244(8)
_cell_length_c                   12.2241(3)
_cell_measurement_reflns_used    3814
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      73.9102
_cell_measurement_theta_min      3.7310
_cell_volume                     3866.66(18)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2011)
;
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ORTEP for Windows (Farrugia, 2012)
;
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SHELXL2014 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015<i>b</i>)
;
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;
SHELXT (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      295(2)
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_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Agilent Xcalibur Eos Gemini'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0479
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15203
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
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_diffrn_reflns_theta_max         70.972
_diffrn_reflns_theta_min         3.994
_exptl_absorpt_coefficient_mu    2.126
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68846
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2011)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_description       fragment
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_exptl_crystal_size_max          0.427
_exptl_crystal_size_mid          0.175
_exptl_crystal_size_min          0.029
_refine_diff_density_max         0.532
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         7439
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0472
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0647P)^2^+1.3763P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1220
_refine_ls_wR_factor_ref         0.1421
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5339
_reflns_number_total             7439
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yv5004sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2108994
_publcif_datablock.id            {6b3784c6-04ec-4aaf-9ddf-945ec951345b}
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.464
_shelx_estimated_absorpt_t_max   0.941
_exptl_absorpt_special_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_shelx_res_checksum              77126
_shelx_hkl_checksum              51847
_cod_database_fobs_code 2108994