Novel chromogenic, guest-sensitive host compounds
Scott, Janet; Asami, Masaya; Tanaka, Koichi; New Journal of Chemistry 26 (2002) 1822–; doi:10.1039/b204221e

data_7050921
_publ_section_title
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 Novel chromogenic, guest-sensitive host compounds
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_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1822
_journal_paper_doi               10.1039/b204221e
_journal_volume                  26
_journal_year                    2002
_chemical_formula_moiety         'C42 H30 N2 O2.2(C2 H6 S O)'
_chemical_formula_sum            'C46 H42 N2 O4 S2'
_chemical_formula_weight         750.94
_chemical_name_systematic
; 
3-{2-[2-(3-hydroxy-3,3-diphenyl-prop-1-ynyl)-phenylazo]-phenyl}
-1,1-diphenyl-prop-2-yn-1-ol DMSO 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                76.2520(10)
_cell_angle_beta                 72.5340(10)
_cell_angle_gamma                61.2400(10)
_cell_formula_units_Z            2
_cell_length_a                   11.7388(3)
_cell_length_b                   12.0389(2)
_cell_length_c                   16.7993(3)
_cell_measurement_temperature    123(2)
_cell_volume                     1972.91(7)
_computing_cell_refinement       'Nonius Collect'
_computing_data_collection       'Nonius Collect'
_computing_data_reduction        'Nonius Collect'
_computing_molecular_graphics    XSeed
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Enraf Nonius Kappa CCD'
_diffrn_measurement_method       '\phi + 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1320
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9553
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         2.75
_exptl_absorpt_coefficient_mu    0.181
_exptl_absorpt_correction_T_max  0.9646
_exptl_absorpt_correction_T_min  0.9476
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'orange/red (dichromic)'
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.229
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.893
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     530
_refine_ls_number_reflns         9553
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.893
_refine_ls_R_factor_all          0.1481
_refine_ls_R_factor_gt           0.0524
_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^)+(0.0568P)^2^+0.0000P] where P==(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1046
_refine_ls_wR_factor_ref         0.1287
_reflns_number_gt                4543
_reflns_number_total             9553
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b204221e.txt
_cod_data_source_block           1.2DMSO
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/adriana/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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        1972.92(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7050921