A Tale of Two Stoichiometrically Diverse Cocrystals
Abourahma, Heba; Shah, Dhaval D.; Melendez, Jesus; Johnson, Elizabeth J.; Holman, K. Travis; Crystal Growth & Design 15 (2015) 3101–; doi:10.1021/acs.cgd.5b00357

data_4513042
_publ_section_title
;
 A Tale of Two Stoichiometrically Diverse Cocrystals
;
_journal_issue                   7
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3101
_journal_paper_doi               10.1021/acs.cgd.5b00357
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         'C7 H5 N O4, 2(C5 H5 N3 O)'
_chemical_formula_sum            'C17 H15 N7 O6'
_chemical_formula_weight         413.36
_chemical_melting_point          448.1
_chemical_name_systematic        '2(Pyrazinamide).(4-nitrobenzoic acid)'
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.998(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   3.6371(11)
_cell_length_b                   36.541(11)
_cell_length_c                   6.564(2)
_cell_measurement_reflns_used    3176
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.469
_cell_measurement_theta_min      2.230
_cell_volume                     869.1(5)
_computing_cell_refinement       'SAINT, Bruker-AXS'
_computing_data_collection       'APEX, Bruker-AXS'
_computing_data_reduction        'SAINT, Bruker-AXS'
_computing_molecular_graphics    'X-SEED, L.Barbour (1999); http://x-seed.net/'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.891
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_av_sigmaI/netI    0.0435
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            5337
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.99
_diffrn_reflns_theta_min         1.11
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Bruker APEX2 '
_exptl_absorpt_coefficient_mu    0.124
_exptl_absorpt_correction_T_max  0.9988
_exptl_absorpt_correction_T_min  0.9408
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, G. Sheldrick (1999)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             428
_exptl_crystal_recrystallization_method MeCN
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.208
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -1.5(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         3265
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0388
_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^)+(0.0469P)^2^+0.0975P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0840
_refine_ls_wR_factor_ref         0.0921
_reflns_number_gt                2949
_reflns_number_total             3265
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5b00357_si_002.cif
_cod_data_source_block           jm161
_cod_depositor_comments          'Adding full bibliography for 4513042.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4513042