Solid Form Selection of Highly Solvating TAK-441 Exhibiting Solvate-Trapping Polymorphism
Iwata, Kentaro; Kojima, Takashi; Ikeda, Yukihiro; Crystal Growth & Design 14 (2014) 3335–; doi:10.1021/cg500240j

data_4511287
_publ_section_title
;
 Solid Form Selection of Highly Solvating TAK-441 Exhibiting
 Solvate-Trapping Polymorphism
;
_journal_issue                   7
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3335
_journal_paper_doi               10.1021/cg500240j
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C28 H31 F3 N4 O6'
_chemical_formula_sum            'C28 H31 F3 N4 O6'
_chemical_formula_weight         576.57
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 100.6201(7)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   11.6230(2)
_cell_length_b                   18.7138(4)
_cell_length_c                   25.8604(5)
_cell_measurement_reflns_used    58874
_cell_measurement_temperature    100
_cell_measurement_theta_max      68.20
_cell_measurement_theta_min      3.48
_cell_volume                     5528.56(19)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0753
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            89159
_diffrn_reflns_theta_full        68.24
_diffrn_reflns_theta_max         68.24
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.949
_exptl_absorpt_correction_T_max  0.827
_exptl_absorpt_correction_T_min  0.721
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2416.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.760
_refine_diff_density_min         -0.800
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     741
_refine_ls_number_reflns         10107
_refine_ls_number_restraints     1
_refine_ls_R_factor_gt           0.0581
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0869P)^2^+2.3588P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1793
_reflns_number_gt                7812
_reflns_number_total             10107
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            cg500240j_si_002.cif
_cod_data_source_block           TAK-441form_I_100K
_cod_depositor_comments
'Adding full bibliography for 4511286--4511293.cif.'
_cod_original_cell_volume        5528.58(18)
_cod_database_code               4511287