Structure of pentabenzylcyclopentadiene
Schumann, H.; Görlitz, F. H.; Esser, L.; Acta Crystallographica Section C 49 (1993) 598–600; doi:10.1107/S0108270192009818

data_2001909
_publ_section_title
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 Structure of pentabenzylcyclopentadiene
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              598
_journal_page_last               600
_journal_paper_doi               10.1107/S0108270192009818
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C40 H36'
_chemical_formula_weight         516.73
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_type_scat_source           'SHELX76 (Sheldrick, 1976)'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   35.499(9)
_cell_length_b                   10.289(2)
_cell_length_c                   8.275(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(5)
_cell_measurement_theta_max      12.45
_cell_measurement_theta_min      6.8
_cell_volume                     3022.4(15)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.011
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3504
_diffrn_reflns_theta_max         26.5
_diffrn_standards_decay_%        -1.2
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.059
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.14
_exptl_crystal_description       parallelepiped
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.54
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.19
_refine_diff_density_min         -0.23
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     360
_refine_ls_number_reflns         2229
_refine_ls_R_factor_obs          0.058
_refine_ls_shift/esd_max         <=0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1.069/(\s^2^+0.00003F~o~^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.052
_reflns_number_observed          2229
_reflns_number_total             2953
_reflns_observed_criterion       F~o~>4\sF~o~
_cod_data_source_file            hu1006.cif
_cod_data_source_block           hu1006_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1.069/(\s^2^+0.00003F~o~^2^)'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1.069/(\s^2^+0.00003F~o~^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               2001909