Pyrylium Salts. VII. 2,4,6-Triphenylpyrylium Trichloroacetate
Anulewicz, R.; Świrska, B.; Milart, P.; Acta Crystallographica Section C 51 (1995) 1180–1182; doi:10.1107/S0108270194012515

data_2003562
_publ_section_title
;
 Pyrylium Salts. VII. 2,4,6-Triphenylpyrylium Trichloroacetate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1180
_journal_page_last               1182
_journal_paper_doi               10.1107/S0108270194012515
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C25 H17 Cl3 O3'
_chemical_formula_weight         471.77
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 102.660(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.513(2)
_cell_length_b                   17.356(3)
_cell_length_c                   10.172(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      10
_cell_volume                     2155.4(7)
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1994)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Kuma KM-4'
_diffrn_measurement_method       \w/2\q
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0172
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2563
_diffrn_reflns_theta_max         59.99
_diffrn_reflns_theta_min         3.62
_diffrn_standards_decay_%        <5
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.062
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_description       prism
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.568
_refine_diff_density_min         -0.835
_refine_ls_extinction_coef       0.0007(2)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1994)'
_refine_ls_goodness_of_fit_all   1.046
_refine_ls_goodness_of_fit_obs   1.053
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         2558
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_restrained_S_obs      1.053
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_obs          0.0681
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
; calc w = 1/[\s^2^(F~o~^2^) + (0.0956P)^2^ + 5.1989P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1844
_refine_ls_wR_factor_obs         0.1770
_reflns_number_observed          2454
_reflns_number_total             2563
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            hu1130.cif
_cod_data_source_block           piryba
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2003562