Heterocyclic quinol-type fluorophores. Dramatic solid-state fluorescence enhancement behaviour of imidazoanthraquinol-type clathrate hosts upon inclusion of various kinds of organic solvent molecules
Ooyama, Yousuke; Yoshida, Katsuhira; New Journal of Chemistry 29 (2005) 1204–; doi:10.1039/b411591k

data_7050029
_publ_section_title
;
 Heterocyclic quinol-type fluorophores. Dramatic solid-state
 fluorescence enhancement behaviour of imidazoanthraquinol-type
 clathrate hosts upon inclusion of various kinds of organic solvent
 molecules
;
_journal_issue                   9
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1204
_journal_paper_doi               10.1039/b411591k
_journal_volume                  29
_journal_year                    2005
_chemical_formula_sum            'C28 H31 N3 O3'
_chemical_formula_weight         457.57
_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'
_audit_creation_date             'Sun Jun 19 19:16:29 2005'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 96.81(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.957(3)
_cell_length_b                   20.750(2)
_cell_length_c                   14.977(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      14.6
_cell_measurement_theta_min      13.9
_cell_volume                     2455.4(10)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    DirectMethod
_diffrn_measurement_device_type  'Rigaku AFC7S'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.00340
_diffrn_orient_matrix_UB_12      -0.04806
_diffrn_orient_matrix_UB_13      -0.00471
_diffrn_orient_matrix_UB_21      0.06103
_diffrn_orient_matrix_UB_22      -0.00347
_diffrn_orient_matrix_UB_23      0.06215
_diffrn_orient_matrix_UB_31      -0.11084
_diffrn_orient_matrix_UB_32      -0.00044
_diffrn_orient_matrix_UB_33      0.02525
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.016
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4809
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.953
_exptl_absorpt_correction_T_min  0.953
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             976.00
_exptl_crystal_size_max          0.700
_exptl_crystal_size_mid          0.600
_exptl_crystal_size_min          0.600
_refine_diff_density_max         0.14
_refine_diff_density_min         -0.10
_refine_ls_extinction_coef       0.011(1)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_ref   1.439
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         3698
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0465
_refine_ls_shift/su_max          0.0049
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.04000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1153
_refine_ls_wR_factor_ref         0.1216
_reflns_number_gt                2628
_reflns_number_total             3698
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b411591k.txt
_cod_data_source_block           2a-ethanol
_cod_depositor_comments
;
The following automatic conversions were performed:
'_refine_ls_matrix_type' value 'Full' changed to 'full' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2455.2(10)
_cod_original_formula_sum        'C28 H31 N3 O3 '
_cod_database_code               7050029