Structural and Physicochemical Aspects of Dasatinib Hydrate and Anhydrate phases.
Roy, Saikat; Quiñones, Rosalynn; Matzger, Adam J.; Crystal growth & design 12 (2012) 2122–2126; doi:10.1021/cg300152p

data_4506057
_publ_section_title
;
 Structural and Physicochemical Aspects of Dasatinib Hydrate and Anhydrate
 phases.
;
_journal_issue                   4
_journal_name_full               'Crystal growth &amp; design'
_journal_page_first              2122
_journal_page_last               2126
_journal_paper_doi               10.1021/cg300152p
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         'C22 H26 Cl N7 O2 S'
_chemical_formula_sum            'C22 H26 Cl N7 O2 S'
_chemical_formula_weight         488.01
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 105.415(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   14.1400(7)
_cell_length_b                   8.1804(4)
_cell_length_c                   22.1356(12)
_cell_measurement_reflns_used    6693
_cell_measurement_temperature    95
_cell_measurement_theta_max      45.34
_cell_measurement_theta_min      3.24
_cell_volume                     2468.3(2)
_computing_cell_refinement       Unknown
_computing_data_collection       Unknown
_computing_data_reduction        Unknown
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      95
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.950
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11928
_diffrn_reflns_theta_full        70.00
_diffrn_reflns_theta_max         70.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.435
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1024.00
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.830
_refine_diff_density_min         -0.520
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4437
_refine_ls_number_restraints     7
_refine_ls_R_factor_gt           0.0846
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1248P)^2^+3.2583P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2413
_reflns_number_gt                3763
_reflns_number_total             4437
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            cg300152p_si_002.cif
_cod_data_source_block           '_DAS-Anhydrate'
_cod_depositor_comments
'Adding full bibliography for 4506057--4506058.cif.'
_cod_database_code               4506057