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_4506058
_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 H28 Cl N7 O3 S'
_chemical_formula_sum            'C22 H28 Cl N7 O3 S'
_chemical_formula_weight         506.02
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_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
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   13.8657(3)
_cell_length_b                   9.2077(2)
_cell_length_c                   37.9347(8)
_cell_measurement_temperature    95
_cell_volume                     4843.17(18)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection
'MSC/AFC Diffractometer Control (Rigaku, 1998)'
_computing_data_reduction        'MSC/AFC Diffractometer Control'
_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 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.1003
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            22537
_diffrn_reflns_theta_full        66.58
_diffrn_reflns_theta_max         66.58
_diffrn_standards_decay_%        0.000
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.532
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2128.00
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.700
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     393
_refine_ls_number_reflns         4227
_refine_ls_number_restraints     14
_refine_ls_R_factor_gt           0.0905
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0904P)^2^+6.9704P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2370
_reflns_number_gt                2354
_reflns_number_total             4227
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            cg300152p_si_003.cif
_cod_data_source_block           '_DAS-Hydrate'
_cod_depositor_comments
'Adding full bibliography for 4506057--4506058.cif.'
_cod_database_code               4506058