Virtual Screening Identifies New Cocrystals of Nalidixic Acid
Grecu, Tudor; Adams, Harry; Hunter, Christopher A.; McCabe, James F.; Portell, Anna; Prohens, Rafel; Crystal Growth & Design 14 (2014) 1749–; doi:10.1021/cg401889h

data_4510285
_publ_section_title
;
 Virtual Screening Identifies New Cocrystals of Nalidixic Acid
;
_journal_issue                   4
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1749
_journal_paper_doi               10.1021/cg401889h
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C24 H22 N2 O4'
_chemical_formula_structural     'C24 H22 N2 O4'
_chemical_formula_sum            'C24 H22 N2 O4'
_chemical_formula_weight         402.4
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00000
_cell_angle_beta                 95.0300(7)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   19.3678(2)
_cell_length_b                   13.85573(10)
_cell_length_c                   7.72653(5)
_cell_measurement_temperature    293
_cell_volume                     2065.47(3)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  'PANalytical X'Pert PRO MPD'
_diffrn_radiation_monochromator  'elliptic x-ray mirror'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Cu
_exptl_absorpt_coefficient_mu    0.723
_pd_char_colour                  white
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.013002
_pd_meas_2theta_range_max        69.98200
_pd_meas_2theta_range_min        2.01800
_pd_meas_number_of_points        5229
_pd_proc_2theta_range_inc        0.013002
_pd_proc_2theta_range_max        69.9981
_pd_proc_2theta_range_min        2.0341
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        4.7297
_pd_proc_ls_prof_wR_expected     1.0960
_pd_proc_ls_prof_wR_factor       6.5658
_pd_proc_wavelength              1.540600
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   6.0
_refine_ls_number_parameters     90
_refine_ls_number_reflns         2135
_refine_ls_number_restraints     141
_refine_ls_R_I_factor            5.1593
_cod_data_source_file            cg401889h_si_002.cif
_cod_data_source_block           SQC-1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_database_code               4510285
_pd_proc_ls_prof_cr_factor       8.8622
_pd_proc_ls_prof_cwr_factor      10.4163
_pd_proc_ls_prof_cwr_expected    1.7388
_pd_proc_ls_prof_chi2            35.8875
_pd_proc_ls_prof_echi2           36.6193