Structure of the charge-transfer complexes 2,4,5,7-tetranitro-9-fluorenone–1-ethylnaphthalene (1/1) (I) and 2,4,5,7-tetranitro-9-fluorenone–3,6-dimethylphenanthrene (1/1) (II)
Baldwin, S. L.; Baughman, R. G.; Acta Crystallographica Section C 49 (1993) 1840–1844; doi:10.1107/S0108270193002446

data_2001331
_publ_section_title
;
 Structure of the charge-transfer complexes
 2,4,5,7-tetranitro-9-fluorenone--1-ethylnaphthalene (1/1) (I) and
 2,4,5,7-tetranitro-9-fluorenone--3,6-dimethylphenanthrene (1/1) (II)
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1840
_journal_page_last               1844
_journal_paper_doi               10.1107/S0108270193002446
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C13 H4 N4 O9,C16 H14'
_chemical_formula_sum            'C29 H18 N4 O9'
_chemical_formula_weight         566.48
_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
; Hanson, Herman, Lea & Skillman (1964) for non-H atoms and from
Stewart, Davidson & Simpson (1965) for H atoms
;
_cell_angle_alpha                90
_cell_angle_beta                 114.54(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.840(4)
_cell_length_b                   15.072(4)
_cell_length_c                   14.439(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    290
_cell_measurement_theta_max      44.7
_cell_measurement_theta_min      12.0
_cell_volume                     2541.9(12)
_diffrn_measurement_device       'Siemens P3'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.054
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6752
_diffrn_reflns_theta_max         55
_diffrn_standards_decay_%        .0
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.963
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Deep red'
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.2
_refine_diff_density_min         -0.1
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.90
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     379
_refine_ls_number_reflns         1441
_refine_ls_R_factor_obs          0.050
_refine_ls_shift/esd_max         0.01
_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         0.031
_reflns_number_observed          1441
_reflns_number_total             3376
_reflns_observed_criterion       'F>=3\s(F) and I>=3\s(I)'
_cod_data_source_file            cd1015.cif
_cod_data_source_block           cd1015_structure_2_of_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 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        2542.0(10)
_cod_database_code               2001331