Crystal engineering of a zwitterionic drug to neutral cocrystals: a general solution for floxacins.
Gunnam, Anilkumar; Suresh, Kuthuru; Ganduri, Ramesh; Nangia, Ashwini; Chemical communications (Cambridge, England) 52 (2016) 12610–12613; doi:10.1039/c6cc06627e

data_7125077
_publ_section_title
;
 Crystal engineering of a zwitterionic drug to neutral cocrystals: a
 general solution for floxacins.
;
_journal_issue                   85
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              12610
_journal_page_last               12613
_journal_paper_doi               10.1039/c6cc06627e
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety         'C19 H22 F2 N4 O3, C10 H10 O3'
_chemical_formula_sum            'C29 H34 F2 N4 O6'
_chemical_formula_weight         572.60
_chemical_melting_point          405
_chemical_name_common            'Sparfloxacin-Propylparaben cocrystal'
_chemical_name_systematic
; 
 5-Amino-1-cyclopropyl-7-[(3R,5S)3,5-dimethylpiperazin-1-yl]-6,8-difluoro-4-oxo-quinoline-3-carboxylic acid-4-hydroxy-propylbenzoate 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-08-09 deposited with the CCDC.
2016-10-06 downloaded from the CCDC.
;
_cell_angle_alpha                80.749(4)
_cell_angle_beta                 87.489(4)
_cell_angle_gamma                72.019(5)
_cell_formula_units_Z            2
_cell_length_a                   7.9588(4)
_cell_length_b                   10.3333(5)
_cell_length_c                   17.8484(9)
_cell_measurement_reflns_used    4973
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      29.7400
_cell_measurement_theta_min      2.9210
_cell_volume                     1377.99(13)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.871
_diffrn_measurement_device_type  'Xcalibur, Eos, Nova'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0605
_diffrn_reflns_av_unetI/netI     0.0880
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.871
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            20756
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.871
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.528
_diffrn_reflns_theta_min         2.691
_exptl_absorpt_coefficient_mu    0.106
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_description       block
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         7354
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.1212
_refine_ls_R_factor_gt           0.0753
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1928
_refine_ls_wR_factor_ref         0.2210
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4637
_reflns_number_total             7354
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc06627e2.cif
_cod_data_source_block           SPX-PBZ
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value '405K' was changed to '405'
-- the value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               7125077
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              70313