Pharmaceutical crystallization with nanocellulose organogels
Celia; Ruiz-Palomero; Stuart; R.; Kennedy; M.; Laura; Soriano; Christopher; D.; Jones; Miguel; Valcarcel; Jonathan; W.; Steed; Chem.Commun. 52 (2016) 7782–; doi:

data_7119373
_publ_section_title
;
 Pharmaceutical crystallization with nanocellulose organogels
;
_journal_name_full               Chem.Commun.
_journal_page_first              7782
_journal_volume                  52
_journal_year                    2016
_chemical_formula_sum            'C13 H17 N3 O3 S2'
_chemical_formula_weight         327.42
_chemical_name_common            'Sulfapyridine DMSO solvate'
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-04-11 deposited with the CCDC.
2016-05-05 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.4816(5)
_cell_length_b                   12.7531(5)
_cell_length_c                   22.3603(10)
_cell_measurement_reflns_used    129
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      21.92
_cell_measurement_theta_min      3.73
_cell_volume                     2989.0(2)
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8Venture'
_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  0.0528
_diffrn_reflns_av_sigmaI/netI    0.0283
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            43314
_diffrn_reflns_theta_full        28.99
_diffrn_reflns_theta_max         28.99
_diffrn_reflns_theta_min         2.66
_exptl_absorpt_coefficient_mu    0.369
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.941
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1376
_exptl_crystal_recrystallization_method gel
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.239
_exptl_crystal_size_min          0.212
_refine_diff_density_max         0.529
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         3971
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0374
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0502P)^2^+1.6936P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0877
_refine_ls_wR_factor_ref         0.0968
_reflns_number_gt                3121
_reflns_number_total             3971
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6cc03088b2.cif
_cod_data_source_block           Sulfapyridine
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7119373