Mechanistic Flexibility of Solvent-Assisted Solid-to-Solid Polymorphic Transition Causing Preferential Enrichment: Significant Contribution of π/π and CH/π Interactions as Well as Hydrogen Bonds
Horiguchi, Masahiro; Okuhara, Shinichiro; Shimano, Eiji; Fujimoto, Daisuke; Takahashi, Hiroki; Tsue, Hirohito; Tamura, Rui; Crystal Growth & Design 7 (2007) 1643–; doi:10.1021/cg070083w

data_4511355
_publ_section_title
;
 Mechanistic Flexibility of Solvent-Assisted Solid-to-Solid Polymorphic
 Transition Causing Preferential Enrichment:&#x00A0; Significant
 Contribution of \p/\p and CH/\p Interactions as Well as Hydrogen Bonds
;
_journal_issue                   9
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1643
_journal_paper_doi               10.1021/cg070083w
_journal_volume                  7
_journal_year                    2007
_chemical_formula_moiety         'C27 H33 Cl N2 O7 S '
_chemical_formula_sum            'C27 H33 Cl N2 O7 S'
_chemical_formula_weight         565.08
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                110.59(5)
_cell_angle_beta                 96.95(6)
_cell_angle_gamma                79.95(5)
_cell_formula_units_Z            2
_cell_length_a                   6.246(4)
_cell_length_b                   15.485(10)
_cell_length_c                   15.505(12)
_cell_measurement_reflns_used    7014
_cell_measurement_temperature    296.1
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      3.3
_cell_volume                     1379.4(17)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.927
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.048
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12731
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_exptl_absorpt_coefficient_mu    0.262
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_correction_T_min  0.879
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             596.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.53
_refine_diff_density_min         -0.35
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     375
_refine_ls_number_reflns         1922
_refine_ls_R_factor_gt           0.0806
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[0.0123Fo^2^ + 1.0000\s(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1194
_reflns_number_gt                1922
_reflns_number_total             5840
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            cg070083wsi20070124_105004.cif
_cod_data_source_block           '_NCMe3-OPh'
_cod_original_cell_volume        1379.3(16)
_cod_original_formula_sum        'C27 H33 Cl N2 O7 S '
_cod_database_code               4511355