2,4,6-Triphenyl-4<i>H</i>-pyran-3,5-dicarboxaldehyde
Selladurai, S.; Murugesan, R.; Subramanian, K.; Chen, Y. S.; Rao, S. N.; Holt, E. M.; Acta Crystallographica Section C 52 (1996) 2599–2601; doi:10.1107/S0108270196006798

data_2005546
_publ_section_title
;
 2,4,6-Triphenyl-4<i>H</i>-pyran-3,5-dicarboxaldehyde
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2599
_journal_page_last               2601
_journal_paper_doi               10.1107/S0108270196006798
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C25 H18 O3'
_chemical_formula_sum            'C25 H18 O3'
_chemical_formula_weight         366.4
_chemical_name_systematic
;
2,4,6-triphenyl pyran-3,5-dicarboxaldehyde
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.
_cell_angle_beta                 99.18(1)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   10.566(1)
_cell_length_b                   7.880(1)
_cell_length_c                   11.572(1)
_cell_measurement_reflns_used    66
_cell_measurement_temperature    298
_cell_measurement_theta_max      12.442
_cell_measurement_theta_min      3.748
_cell_volume                     951.15(17)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1991)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'XP (Siemens, 1990)'
_computing_structure_refinement  SHELXS86
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device       'Syntex P4 4-circle'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  'highly oriented graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            1393
_diffrn_reflns_theta_max         20.0
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        0.0001
_diffrn_standards_interval_time  97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.13
_refine_diff_density_min         -0.16
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.10
_refine_ls_hydrogen_treatment
; H atoms were allowed to ride on their attached atoms at fixed distances
of 0.97\%A. Isotropic displacement parameters were held constant.
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         1152
_refine_ls_R_factor_obs          .0377
_refine_ls_shift/esd_max         0.003
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0008F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .0446
_reflns_number_observed          1048
_reflns_number_total             1152
_reflns_observed_criterion       F>4.0\s(F)
_cod_data_source_file            pa1236.cif
_cod_data_source_block           holt
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' 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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.0008F^2^]'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = 1/[\s^2^(F) +
0.0008F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        951.3(2)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2005546