Chromogenic guest-responsive host compounds which allow rapid guest screening
Scott, Janet L.; Downie, Andrew P.; Asami, Masaya; Tanaka, Koichi; CrystEngComm 4 (2002) 580–; doi:10.1039/b206162g

data_7216589
_publ_section_title
;
 Chromogenic guest-responsive host compounds which allow rapid guest
 screening
;
_journal_issue                   96
_journal_name_full               CrystEngComm
_journal_page_first              580
_journal_paper_doi               10.1039/b206162g
_journal_volume                  4
_journal_year                    2002
_chemical_formula_moiety         'C42 H30 N2 O2.C6 H16 N2.2(C7 H8)'
_chemical_formula_sum            'C62 H62 N4 O2'
_chemical_formula_weight         895.16
_chemical_name_systematic
; 
3-{2-[2-(3-hydroxy-3,3-diphenyl-prop-1-ynyl)-phenylazo]-phenyl}-1,1-
diphenyl-prop-2-yn-1-ol N,N,N',N'-tetramethyethylenediamine toluene solvate 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                71.7440(10)
_cell_angle_beta                 87.4380(10)
_cell_angle_gamma                66.6960(10)
_cell_formula_units_Z            1
_cell_length_a                   9.4585(2)
_cell_length_b                   10.2286(2)
_cell_length_c                   15.4751(4)
_cell_measurement_temperature    273(2)
_cell_volume                     1300.42(5)
_computing_cell_refinement       'Nonius collect'
_computing_data_collection       'Nonius collect'
_computing_data_reduction        'Nonius collect'
_computing_molecular_graphics    X-Seed
_computing_publication_material  ciftab
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Enraf Nonius Kappa CCD'
_diffrn_measurement_method       'phi and omega 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0958
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            6192
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         3.48
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  0.9931
_exptl_absorpt_correction_T_min  0.9796
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange/red
_exptl_crystal_density_diffrn    1.143
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'clear prisms'
_exptl_crystal_F_000             478
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.509
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         6192
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.1740
_refine_ls_R_factor_gt           0.0793
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1753P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2403
_refine_ls_wR_factor_ref         0.2911
_reflns_number_gt                2703
_reflns_number_total             6192
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b206162g.txt
_cod_data_source_block           1.TMEDA.2toluene
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7216589