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_7125076
_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, C8 H8 O3'
_chemical_formula_sum            'C27 H30 F2 N4 O6'
_chemical_formula_weight         544.55
_chemical_melting_point          474
_chemical_name_common            'Sparfloxacin-methyl paraben 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-methyl 4-hydroxy benzoate
;
_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                62.717(9)
_cell_angle_beta                 70.160(9)
_cell_angle_gamma                76.407(10)
_cell_formula_units_Z            2
_cell_length_a                   9.423(5)
_cell_length_b                   12.742(7)
_cell_length_c                   12.890(7)
_cell_measurement_reflns_used    1913
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.84
_cell_measurement_theta_min      2.31
_cell_volume                     1288.0(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/1 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/1 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0797
_diffrn_reflns_av_unetI/netI     0.1070
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12937
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.079
_diffrn_reflns_theta_min         1.806
_exptl_absorpt_coefficient_mu    0.110
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_description       block
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.909
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         4973
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.909
_refine_ls_R_factor_all          0.1037
_refine_ls_R_factor_gt           0.0606
_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^)+(0.0677P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1361
_refine_ls_wR_factor_ref         0.1541
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2756
_reflns_number_total             4973
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc06627e2.cif
_cod_data_source_block           SPX-MBZ
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value '474K' was changed to '474'
-- 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_original_cell_volume        1287.9(13)
_cod_database_code               7125076
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              3826