Novel Synthons in Sulfamethizole Cocrystals: Structure–Property Relations and Solubility
Suresh, Kuthuru; Minkov, Vasily S.; Namila, Kranthi Kumar; Derevyannikova, Elizaveta; Losev, Evgeniy; Nangia, Ashwini; Boldyreva, Elena V.; Crystal Growth & Design 15 (2015) 3498–; doi:10.1021/acs.cgd.5b00587

data_4513268
_publ_section_title
;
 Novel Synthons in Sulfamethizole Cocrystals: Structure--Property
 Relations and Solubility
;
_journal_issue                   7
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3498
_journal_paper_doi               10.1021/acs.cgd.5b00587
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         '2(C9 H10 N4 O2 S2), C8 H14 O4'
_chemical_formula_sum            'C26 H34 N8 O8 S4'
_chemical_formula_weight         714.85
_chemical_melting_point          447.0(10)
_chemical_name_common            'Sulfamethizole-subericacid cocrystal'
_chemical_name_systematic
; 
 4-Amino-N-methyl-3H-1,3,4-thiadiazol-2-ylidene-benzenesulfonamide-Octane-1,8-dioic acid 
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.4481(3)
_cell_length_b                   19.2259(5)
_cell_length_c                   16.5666(7)
_cell_measurement_temperature    100(2)
_cell_volume                     3327.80(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0492
_diffrn_reflns_av_sigmaI/netI    0.0461
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26795
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    0.344
_exptl_absorpt_correction_T_max  0.9631
_exptl_absorpt_correction_T_min  0.9406
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.203
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         7643
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0440
_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^)+(0.0412P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0824
_refine_ls_wR_factor_ref         0.0865
_reflns_number_gt                6461
_reflns_number_total             7643
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5b00587_si_006.cif
_cod_data_source_block           SMT-SBA
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '446-448K' was changed to '447.0(10)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4513267--4513273.cif.
;
_cod_database_code               4513268