Structure of diphenanthro[1,2-<i>b</i>;2',1'-<i>d</i>]furan at 191 K
Fitzgerald, L. J.; Gerkin, R. E.; Wei, G. P.; Rawal, V. H.; Acta Crystallographica Section C 49 (1993) 1949–1952; doi:10.1107/S0108270193003609

data_2001224
_publ_section_title
;
 Structure of diphenanthro[1,2-<i>b</i>;2',1'-<i>d</i>]furan at 191 K
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1949
_journal_page_last               1952
_journal_paper_doi               10.1107/S0108270193003609
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C28 H16 O'
_chemical_formula_weight         368.43
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_type_scat_source
; C & O:International Tables for X-ray Crystallography, (Cromer & Waber,
 1974); H : Stewart, Davidson & Simpson (1965)
;
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   6.806(3)
_cell_length_b                   34.693(4)
_cell_length_c                   7.678(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    191
_cell_measurement_theta_max      15
_cell_measurement_theta_min      13.5
_cell_volume                     1812.9(10)
_diffrn_measurement_device       'Rigaku AFC5S'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3092
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        +-3.2
_diffrn_standards_interval_count 150
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    0.0748
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_diffrn    1.35
_exptl_crystal_description       'Rectangular chunk, clear'
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.23
_refine_ls_goodness_of_fit_obs   1.59
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     165
_refine_ls_number_reflns         1320
_refine_ls_R_factor_obs          0.047
_refine_ls_shift/esd_max         <0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=\s~F~^-2^
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.049
_reflns_number_observed          1320
_reflns_number_total             3092
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            st1052.cif
_cod_data_source_block           st1052_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=\s~F~^-2^' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w=\s~F~^-2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1812.9(8)
_cod_original_formula_sum        'C28 H16 O1'
_cod_database_code               2001224