Exploring weak noncovalent interactions in a few halo-substituted quinolones.
Kumar, Satyanand; Kumar, Ravi; Mishra, Rakesh K.; Awasthi, Satish Kumar; RSC advances 15 (2025) 37216–37225; doi:10.1039/d5ra03605d

data_7251372
_publ_section_title
;
 Exploring weak noncovalent interactions in a few halo-substituted
 quinolones.
;
_journal_issue                   44
_journal_name_full               'RSC advances'
_journal_page_first              37216
_journal_page_last               37225
_journal_paper_doi               10.1039/d5ra03605d
_journal_volume                  15
_journal_year                    2025
_chemical_formula_moiety         'C14 H13 Cl F N O3, C H Cl3'
_chemical_formula_sum            'C15 H14 Cl4 F N O3'
_chemical_formula_weight         417.07
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2013-03-18 deposited with the CCDC.	2025-09-09 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 92.329(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.2079(10)
_cell_length_b                   27.556(4)
_cell_length_c                   9.2363(13)
_cell_measurement_reflns_used    1758
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      3.0
_cell_volume                     1833.0(4)
_computing_cell_refinement       'CrysAlis PRO (Oxford diffraction 2009)'
_computing_data_collection       'CrysAlis PRO (Oxford diffraction 2009)'
_computing_data_reduction        'CrysAlis PRO'
_computing_molecular_graphics    'Mercury (Macrae, et al. 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'oxford diffraction xcalibur, sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1722
_diffrn_reflns_av_sigmaI/netI    0.1398
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            20925
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    0.668
_exptl_absorpt_correction_T_max  0.9362
_exptl_absorpt_correction_T_min  0.9182
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.434
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         3592
_refine_ls_number_restraints     64
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.2160
_refine_ls_R_factor_gt           0.0991
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1295P)^2^+0.1177P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2391
_refine_ls_wR_factor_ref         0.2900
_reflns_number_gt                1758
_reflns_number_total             3592
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d5ra03605d2.cif
_cod_data_source_block           4
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7251372