Preparation of Supramolecular Thiophene Host System Showing Solid-State Fluorescence by Using Chiral (1R,2S)-2-Amino-1,2-diphenylethanol
Shiota, Naoki; Kinuta, Takafumi; Sato, Tomohiro; Tajima, Nobuo; Kuroda, Reiko; Matsubara, Yoshio; Imai, Yoshitane; Crystal Growth & Design 10 (2010) 1341–; doi:10.1021/cg901364a

data_4502560
_publ_section_title
;
 Preparation of Supramolecular Thiophene Host System Showing Solid-State
 Fluorescence by Using Chiral (1R,2S)-2-Amino-1,2-diphenylethanol
;
_journal_issue                   3
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1341
_journal_paper_doi               10.1021/cg901364a
_journal_volume                  10
_journal_year                    2010
_chemical_absolute_configuration ad
_chemical_formula_sum            'C22 H27 N O4 S'
_chemical_formula_weight         401.51
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.6782(5)
_cell_length_b                   14.9054(12)
_cell_length_c                   24.921(2)
_cell_measurement_reflns_used    4158
_cell_measurement_temperature    115(2)
_cell_measurement_theta_max      27.90
_cell_measurement_theta_min      1.59
_cell_volume                     2109.2(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      115(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '\w scans'
_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  0.0483
_diffrn_reflns_av_sigmaI/netI    0.0667
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            12961
_diffrn_reflns_theta_full        27.90
_diffrn_reflns_theta_max         27.90
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.180
_exptl_absorpt_correction_T_max  0.9910
_exptl_absorpt_correction_T_min  0.9073
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.968
_refine_diff_density_min         -0.869
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.08(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         4822
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0708
_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^)+(0.0543P)^2^+2.2457P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1457
_refine_ls_wR_factor_ref         0.1530
_reflns_number_gt                4158
_reflns_number_total             4822
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg901364a_si_002.cif
_cod_data_source_block           imai911_2
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2109.3(3)
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               4502560