Structure of <i>syn</i>-7,8-benzo-9,10-(9',10'-phenanthro)tricyclo[4.2.2.2^2,5^]dodeca-3,7,9-triene
Jedrzejas, M. J.; Kingu, C. S.; Baker, R. J.; Towns, R. L. R.; Masnovi, J.; Acta Crystallographica Section C 49 (1993) 1963–1965; doi:10.1107/S0108270193004330

data_2001230
_publ_section_title
;Structure of
 <i>syn</i>-7,8-benzo-9,10-(9',10'-phenanthro)tricyclo[4.2.2.2^2,5^]dodeca-3,7,9-triene
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1963
_journal_page_last               1965
_journal_paper_doi               10.1107/S0108270193004330
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C28 H22'
_chemical_formula_weight         358.48
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 104.45(4)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   10.472(5)
_cell_length_b                   11.279(6)
_cell_length_c                   16.358(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      9.69
_cell_measurement_theta_min      4.15
_cell_volume                     1871.0(17)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.70926
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            3694
_diffrn_reflns_theta_max         25.0
_diffrn_standards_decay_%        0.2
_diffrn_standards_interval_time  150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.827
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'Yellowish, transparent'
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_meas      1.25
_exptl_crystal_description       Irregular
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.165
_refine_diff_density_min         -0.187
_refine_ls_extinction_coef       4.62E-7
_refine_ls_extinction_method     F~c~=F~c~/(1+gI~c~)
_refine_ls_goodness_of_fit_obs   1.735
_refine_ls_number_parameters     254
_refine_ls_number_reflns         1528
_refine_ls_R_factor_obs          0.053
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4(F~o~)^2^/[\s(F~o~)^2^]^2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.061
_reflns_number_observed          1528
_reflns_number_total             3119
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            hh1050.cif
_cod_data_source_block           hh1050_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4(F~o~)^2^/[\s(F~o~)^2^]^2^' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
4(F~o~)^2^/[\s(F~o~)^2^]^2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1871(3)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2001230