Synthesis and structures of crystalline solvates formed of pyridinium N-phenoxide (Reichardt's-type) betaine dyes and alcohols
Kurjatschij, Sandra; Seichter, Wilhelm; Weber, Edwin; New Journal of Chemistry 34 (2010) 1465–; doi:10.1039/b9nj00540d

data_7053362
_publ_section_title
;
 Synthesis and structures of crystalline solvates formed of pyridinium
 N-phenoxide (Reichardt's-type) betaine dyes and alcohols
;
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1465
_journal_paper_doi               10.1039/b9nj00540d
_journal_volume                  34
_journal_year                    2010
_chemical_formula_moiety         'C43 H33 N O, C3 H8 O'
_chemical_formula_sum            'C46 H41 N O2'
_chemical_formula_weight         639.80
_chemical_name_common
;
2,6-Di(3-methylphenyl)-4-(2,4,6-triphenyl-1-pyridino)-
phenolat-Isopropanol (1:1)
;
_chemical_name_systematic
;
2,6-Di(3-methylphenyl)-4-(2,4,6-triphenyl-1-pyridino)-phenolat-
Isopropanol (1:1)
;
_space_group_IT_number           167
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-P 3* 2n'
_symmetry_space_group_name_H-M   'R -3 c :R'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.15(1)
_cell_angle_beta                 104.15(1)
_cell_angle_gamma                104.15(1)
_cell_formula_units_Z            6
_cell_length_a                   18.822(1)
_cell_length_b                   18.822(1)
_cell_length_c                   18.822(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      45
_cell_measurement_theta_min      40
_cell_volume                     5932.3(9)
_computing_cell_refinement       CAD4-Express
_computing_data_collection       CAD4-Express
_computing_data_reduction        'XCAD4 (Sheldrick & Harms, 1992)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_diffrn_measurement_method       two-theta/omega-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_av_sigmaI/netI    0.0429
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10111
_diffrn_reflns_theta_full        65.00
_diffrn_reflns_theta_max         65.00
_diffrn_reflns_theta_min         2.98
_diffrn_standards_decay_%        12
_diffrn_standards_interval_count '200 (orientation)'
_diffrn_standards_interval_time  '120 min. (intensity)'
_diffrn_standards_number         '2 (orientation), 3 (intensity)'
_exptl_absorpt_coefficient_mu    0.500
_exptl_absorpt_correction_T_max  0.882
_exptl_absorpt_correction_T_min  0.830
_exptl_absorpt_correction_type   psi-scans
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.075
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisms
_exptl_crystal_F_000             2040
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.422
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       0.0018(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3361
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0955
_refine_ls_R_factor_gt           0.0559
_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^)+(0.1303P)^2^+0.0607P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1592
_refine_ls_wR_factor_ref         0.1882
_reflns_number_gt                2119
_reflns_number_total             3361
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b9nj00540d.txt
_cod_data_source_block           we10cu
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               7053362