1,3-Dicyclopropyl-2-(1,2,3-triphenylcyclopropen-3-yl)propane-1,3-dione: a Substituted Cyclopropene with a β-Dicarbonyl Fragment
Kopf, J.; Bretzke, C.; Domnin, I. N.; Plotkin, V. N.; Acta Crystallographica Section C 52 (1996) 722–724; doi:10.1107/S0108270195012959

data_2004557
_publ_section_title
;
 1,3-Dicyclopropyl-2-(1,2,3-triphenylcyclopropen-3-yl)propane-1,3-dione:
 a Substituted Cyclopropene with a \b-Dicarbonyl Fragment
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              722
_journal_page_last               724
_journal_paper_doi               10.1107/S0108270195012959
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C30 H26 O2'
_chemical_formula_weight         418.51
_chemical_melting_point          397.8(3)
_chemical_name_systematic
;
1,3-Dicyclopropyl-2-(1',2',3'-triphenylcyclopropen-3-yl)-propane-1,3-dione
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.0
_cell_angle_beta                 94.850(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   9.0010(10)
_cell_length_b                   10.3210(10)
_cell_length_c                   25.121(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293.0(10)
_cell_measurement_theta_max      48.8
_cell_measurement_theta_min      42.9
_cell_volume                     2325.4(4)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'CADSHEL (Kopf, 1987)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1992)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293.0(10)
_diffrn_measurement_device       'Enraf-Nonius CAD-4 diffractometer'
_diffrn_measurement_method       '\w/2\q 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  0.0233
_diffrn_reflns_av_sigmaI/netI    0.0134
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            6149
_diffrn_reflns_theta_max         76.5
_diffrn_reflns_theta_min         3.5
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.571
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not determined'
_exptl_crystal_description       'transparent blocks'
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.233
_refine_diff_density_min         -0.175
_refine_ls_extinction_coef       0.0161(8)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.049
_refine_ls_goodness_of_fit_obs   1.070
_refine_ls_hydrogen_treatment
' refined with distance restraints (SHELXL93; Sheldrick, 1993)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         4608
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.050
_refine_ls_restrained_S_obs      1.071
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_obs          0.0482
_refine_ls_shift/esd_max         '-0.716 for y of C62A'
_refine_ls_shift/esd_mean        0.060
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0717P)^2^+0.4562P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1420
_refine_ls_wR_factor_obs         0.1397
_reflns_number_observed          4308
_reflns_number_total             4608
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ab1296.cif
_cod_data_source_block           peter9
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '397.5-398 K' was changed to
'397.8(3)' - the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not determined' 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 'calc w =
1/[\s^2^(Fo^2^)+(0.0717P)^2^+0.4562P] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0717P)^2^+0.4562P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2004557