Mixed stacking and stoichiometry in a π-molecular complex between fluorene and 1,3,5-trinitrobenzene
Raúl A. Mariezcurrena; Silvia Russi; Alvaro W. Mombrú; Leopoldo Suescun; Helena Pardo; Osvaldo L. Tombesi; María A. Frontera; Acta Crystallographica Section C 55 (1999) 1170–1173; doi:10.1107/S0108270199003662

data_2008739
_publ_section_title
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 Mixed stacking and stoichiometry in a \p-molecular complex between
 fluorene and 1,3,5-trinitrobenzene
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1170
_journal_page_last               1173
_journal_paper_doi               10.1107/S0108270199003662
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         '1.5C13 H10  ,2C6 H3 N3 O6  '
_chemical_formula_sum            'C31.5 H21 N6 O12'
_chemical_formula_weight         675.54
_chemical_name_systematic
;
tris(fluorene)-tetrakis(1,3,5-trinitrobenzene)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.117(9)
_cell_angle_beta                 91.114(11)
_cell_angle_gamma                82.374(8)
_cell_formula_units_Z            2
_cell_length_a                   7.596(7)
_cell_length_b                   27.69(2)
_cell_length_c                   7.276(11)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      38.65
_cell_measurement_theta_min      35.30
_cell_volume                     1514(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Software, 1993'
_computing_data_collection
'MSC/AFC Diffractometer Software (Molecular Structure Corporation, 1993)'
_computing_data_reduction        'MSC/AFC Diffractometer Software, 1993'
_computing_molecular_graphics    'ZORTEP (Zsolnai, 1995)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku AFC7S'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0168
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            7492
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.23
_diffrn_standards_decay_%        4.3
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.117
_exptl_absorpt_correction_T_max  0.9884
_exptl_absorpt_correction_T_min  0.9714
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
'(MSC/AFC Diffractometer Software; Molecular Structure Corporation, 1993)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.482
_refine_diff_density_min         -0.243
_refine_ls_extinction_coef       0.016(2)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         6960
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0984
_refine_ls_R_factor_gt           0.0505
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0964P)^2^+0.1305P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1838
_reflns_number_gt                3845
_reflns_number_total             6960
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sx1080.cif
_cod_data_source_block           f3t4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0964P)^2^+0.1305P] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0964P)^2^+0.1305P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               2008739