Structure of charge-transfer complexes. 3. 2,4,5,7-Tetranitro-9-fluorenone‒2-ethylnaphthalene (1/1)
Shah, M.C.; Baughman, R.G.; Acta Crystallographica Section C 50 (1994) 1114–1117; doi:10.1107/S0108270193009291

data_2009851
_publ_section_title
;
 Structure of charge-transfer complexes. 3.
 2,4,5,7-Tetranitro-9-fluorenone--2-ethylnaphthalene (1/1)
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1114
_journal_page_last               1117
_journal_paper_doi               10.1107/S0108270193009291
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C25 H16 N4 O9'
_chemical_formula_weight         516.42
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source
; Hanson, Herman, Lea & Skillman (1964) (non-H atoms), Stewart,
Davidson & Simpson (1965)
(H atoms)
;
_cell_angle_alpha                90.
_cell_angle_beta                 99.55(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   9.462(4)
_cell_length_b                   15.040(10)
_cell_length_c                   16.149(5)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    288
_cell_measurement_theta_max      11.9
_cell_measurement_theta_min      4.6
_cell_volume                     2266.3(19)
_diffrn_measurement_device       'Siemens P3'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8562
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        +-3.8
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.127
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.946
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.088
_refine_diff_density_max         0.3
_refine_diff_density_min         -0.2
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.58
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     343
_refine_ls_number_reflns         1046
_refine_ls_R_factor_obs          0.065
_refine_ls_shift/esd_max         0.00
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.034
_reflns_number_observed          1852
_reflns_number_total             4830
_reflns_observed_criterion       'F>=3\s(F) and I>=3\s(I)'
_cod_data_source_file            cr1051.cif
_cod_data_source_block           cr1051_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F)' 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)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2266(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2009851