A Photoproduct Derived from 9-Benzyl-Substituted Dibenzobarrelene
Mathew, T.; Kumar, S. A.; Das, S.; Rath, N. P.; George, M. V.; Acta Crystallographica Section C 52 (1996) 942–944; doi:10.1107/S0108270195013667

data_2004675
_publ_section_title
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 A Photoproduct Derived from 9-Benzyl-Substituted Dibenzobarrelene
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_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              942
_journal_page_last               944
_journal_paper_doi               10.1107/S0108270195013667
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C37 H26 O2'
_chemical_formula_weight         502.6
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                78.56(3)
_cell_angle_beta                 85.43(3)
_cell_angle_gamma                88.77(3)
_cell_formula_units_Z            4
_cell_length_a                   9.498(2)
_cell_length_b                   14.443(3)
_cell_length_c                   20.318(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      7.5
_cell_volume                     2723.1(10)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            8843
_diffrn_reflns_theta_max         56.5
_diffrn_standards_decay_%        <6
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.580
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhombic
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_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
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_refine_diff_density_min         -0.27
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.01
_refine_ls_number_parameters     703
_refine_ls_number_reflns         5594
_refine_ls_R_factor_obs          0.0571
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0040F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0796
_reflns_number_observed          5594
_reflns_number_total             7270
_reflns_observed_criterion       F>3.0\s(F)
_cod_data_source_file            as1145.cif
_cod_data_source_block           as1145a
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.0040F^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) +
0.0040F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        2723.0(10)
_cod_database_code               2004675