Exploring cyclopentadienone antiaromaticity: charge density studies of various tetracyclones.
Pal, Rumpa; Mukherjee, Somnath; Chandrasekhar, S.; Guru Row, T. N.; The journal of physical chemistry. A 118 (2014) 3479–3489; doi:10.1021/jp5010924

data_1515993
_publ_contact_author
;
 Prof. T. N. Guru Row
 Solid State and Structural Chemistry Unit
 Indian Institute of Science
 Bangalore, 560 012
 India
;
_publ_section_title
;
 Exploring cyclopentadienone antiaromaticity: charge density studies of
 various tetracyclones.
;
_journal_issue                   19
_journal_name_full               'The journal of physical chemistry. A'
_journal_page_first              3479
_journal_page_last               3489
_journal_paper_doi               10.1021/jp5010924
_journal_volume                  118
_journal_year                    2014
_chemical_formula_moiety         'C29 H20 O'
_chemical_formula_sum            'C29 H20 O'
_chemical_formula_weight         384.45
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             '07-Oct-10 T14:24:40-00:00'
_audit_creation_method           'XD routine XDCIF'
_cell_angle_alpha                90
_cell_angle_beta                 110.4910(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.2504(2)
_cell_length_b                   8.18850(10)
_cell_length_c                   21.5299(3)
_cell_measurement_reflns_used    49485
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      45.292
_cell_measurement_theta_min      2.644
_cell_volume                     4004.78(9)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Volkov et al, (2006)'
_computing_publication_material  'Volkov et al, (2006)'
_computing_structure_refinement  'Volkov et al, (2006)'
_computing_structure_solution    'SHELXS-2012 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 16.0839
_diffrn_measured_fraction_theta_full 0.9998
_diffrn_measured_fraction_theta_max 0.9979
_diffrn_measurement_details
;
  1 omega   21.00   89.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       33.4007   57.0000 -150.0000 68

  2 omega   20.00  102.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       33.4007   57.0000  120.0000 82

  3 omega    4.00   97.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       73.1180  -77.0000  120.0000 93

  4 omega   44.00  135.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       73.1180   77.0000 -120.0000 91

  5 omega    3.00   64.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       73.1180  -30.0000  120.0000 61

  6 omega   67.00  133.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       73.1180   61.0000  -60.0000 66

  7 omega   16.00   67.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       73.1180  -45.0000  -60.0000 51

  8 omega    3.00   29.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       73.1180  -30.0000 -180.0000 26

  9 omega  -55.00   35.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.4007   57.0000  -30.0000 90

 10 omega -104.00   -3.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.4007  -77.0000    0.0000 101

 11 omega   51.00  141.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       73.1180   61.0000   60.0000 90

 12 omega    3.00  103.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       73.1180  -77.0000  -60.0000 100

 13 omega   51.00  141.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       73.1180   61.0000  120.0000 90

 14 omega   51.00  141.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       73.1180   61.0000    0.0000 90

 15 omega    0.00   69.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       73.1180  -30.0000    0.0000 69

 16 omega   51.00  141.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       73.1180   61.0000 -180.0000 90

 17 omega -104.00   -3.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.4007  -77.0000  -90.0000 101

 18 omega -104.00   -3.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.4007  -77.0000  120.0000 101

 19 omega -134.00  -34.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -64.0000  -77.0000  120.0000 100

 20 omega -134.00  -34.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -64.0000  -77.0000   30.0000 100

 21 omega    3.00  103.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       73.1180  -77.0000    0.0000 100

 22 omega    3.00  103.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       73.1180  -77.0000 -120.0000 100

 23 omega   43.00  143.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       73.1180   77.0000 -150.0000 100

 24 omega   43.00  143.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       73.1180   77.0000  -60.0000 100

 25 omega -104.00   -3.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.4007  -77.0000 -150.0000 101

 26 omega  -55.00   35.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.4007   57.0000  120.0000 90

 27 omega -134.00  -34.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -64.0000  -77.0000   90.0000 100

 28 omega -134.00  -34.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -64.0000  -77.0000 -180.0000 100

 29 omega -134.00  -34.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -64.0000  -77.0000  -30.0000 100

 30 omega   43.00  143.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       73.1180   77.0000   60.0000 100

 31 omega   43.00  143.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       73.1180   77.0000    0.0000 100

 32 omega   43.00  143.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       73.1180   77.0000  -90.0000 100

 33 omega -104.00   -3.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.4007  -77.0000   60.0000 101

 34 omega    8.00  106.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       33.4007   37.0000   60.0000 98

 35 omega -134.00 -109.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -64.0000  -77.0000   60.0000 25

 36 omega    3.00  103.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       73.1180  -77.0000 -180.0000 100

 37 omega   43.00  143.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       73.1180   77.0000  150.0000 100

;
_diffrn_measurement_device_type  'Xcalibur, Eos, Nova'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0005614000
_diffrn_orient_matrix_UB_12      -0.0801467000
_diffrn_orient_matrix_UB_13      -0.0122566000
_diffrn_orient_matrix_UB_21      0.0312079000
_diffrn_orient_matrix_UB_22      0.0025818000
_diffrn_orient_matrix_UB_23      0.0114928000
_diffrn_orient_matrix_UB_31      0.0010896000
_diffrn_orient_matrix_UB_32      -0.0326348000
_diffrn_orient_matrix_UB_33      0.0309198000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Mova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0855
_diffrn_reflns_av_sigmaI/netI    0.1088
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            300110
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        52.0093
_diffrn_reflns_theta_max         45.292
_diffrn_reflns_theta_min         2.644
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  2.208
_exptl_absorpt_correction_T_min  0.908
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
;
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.4493
_exptl_crystal_size_mid          0.2743
_exptl_crystal_size_min          0.1327
_refine_diff_density_max         0.177
_refine_diff_density_min         -0.177
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.272
_refine_ls_matrix_type           full
_refine_ls_number_parameters     810
_refine_ls_number_reflns         12412
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.051
_refine_ls_R_factor_gt           0.028
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
        calc w2 = 1/[s^2^(Fo^2^)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.058
_reflns_number_gt                12412
_reflns_number_total             16790
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp5010924_si_002.cif
_cod_data_source_block           mon1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 1515993.cif.
;
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               1515993