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_7251365
_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         'C11 H7 Cl F N O3'
_chemical_formula_sum            'C11 H7 Cl F N O3'
_chemical_formula_weight         255.63
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2012-03-28 deposited with the CCDC.	2025-09-09 downloaded from the CCDC.
;
_cell_angle_alpha                73.107(8)
_cell_angle_beta                 71.053(9)
_cell_angle_gamma                76.278(9)
_cell_formula_units_Z            2
_cell_length_a                   7.1789(8)
_cell_length_b                   8.4907(7)
_cell_length_c                   9.3255(8)
_cell_measurement_reflns_used    1904
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.150
_cell_measurement_theta_min      3.2034
_cell_volume                     507.98(9)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'oxford diffraction xcalibur sapphire3'
_diffrn_measurement_method       \w
_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  0.0240
_diffrn_reflns_av_sigmaI/netI    0.0257
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7439
_diffrn_reflns_theta_full        29.15
_diffrn_reflns_theta_max         29.15
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    0.385
_exptl_absorpt_correction_T_max  0.926
_exptl_absorpt_correction_T_min  0.926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(crysalis pro;oxford diffraction,2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             260.0
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.282
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2445
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0421
_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^)+(0.0620P)^2^+0.0817P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1085
_refine_ls_wR_factor_ref         0.1197
_reflns_number_gt                1904
_reflns_number_total             2746
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d5ra03605d2.cif
_cod_data_source_block           shelxl_CCDC1
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'TRICLINIC' was changed to
'triclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
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_cod_database_code               7251365