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_7119374
_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            'C32 H62 N4 O5 S3'
_chemical_formula_weight         679.04
_chemical_name_systematic
'Octadecylammonium sulfamethoxazole DMSO solavte'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_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                87.126(4)
_cell_angle_beta                 85.544(4)
_cell_angle_gamma                86.192(4)
_cell_formula_units_Z            2
_cell_length_a                   5.7565(9)
_cell_length_b                   10.7037(16)
_cell_length_c                   31.057(5)
_cell_measurement_reflns_used    18671
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      23.32
_cell_measurement_theta_min      2.05
_cell_volume                     1901.7(5)
_computing_cell_refinement       'Bruker SAINT'
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 Venture'
_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  0.0996
_diffrn_reflns_av_sigmaI/netI    0.1196
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            18220
_diffrn_reflns_theta_full        23.37
_diffrn_reflns_theta_max         23.37
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    0.236
_exptl_absorpt_correction_T_max  0.9832
_exptl_absorpt_correction_T_min  0.7875
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             740
_exptl_crystal_recrystallization_method gel
_exptl_crystal_size_max          1.06
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.667
_refine_diff_density_min         -0.697
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     404
_refine_ls_number_reflns         5498
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.1754
_refine_ls_R_factor_gt           0.1334
_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^)+(0.0835P)^2^+22.9886P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3087
_refine_ls_wR_factor_ref         0.3284
_reflns_number_gt                3788
_reflns_number_total             5498
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6cc03088b2.cif
_cod_data_source_block           Sulfamethoxazole
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7119374