3-Ferrocenyl-6-nitro-2-phenylquinoxaline: Cyclic Centrosymmetric Dimers Depending on both C—H···O Hydrogen Bonds and π-π Stacking Interactions
Ahmed, S. Zaka; Ferguson, George; Glidewell, Christopher; Acta Crystallographica Section C 54 (1998) 1839–1842; doi:10.1107/S0108270198009664

data_2008033
_publ_section_title
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 3-Ferrocenyl-6-nitro-2-phenylquinoxaline: Cyclic Centrosymmetric
 Dimers Depending on both C---H&#x00B7;&#x00B7;&#x00B7;O Hydrogen Bonds
 and \p-\p Stacking Interactions
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_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1839
_journal_page_last               1842
_journal_paper_doi               10.1107/S0108270198009664
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Fe (C5 H5) (C19 H12 N3 O2)]'
_chemical_formula_moiety         'C24 H17 Fe N3 O2'
_chemical_formula_sum            'C24 H17 Fe N3 O2'
_chemical_formula_weight         435.26
_chemical_name_systematic
;
3-Ferrocenyl-2-phenyl-6-nitroquinoxaline
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                94.663(8)
_cell_angle_beta                 96.980(7)
_cell_angle_gamma                95.479(6)
_cell_formula_units_Z            4
_cell_length_a                   8.3220(7)
_cell_length_b                   12.5682(11)
_cell_length_c                   18.6853(18)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294.0(10)
_cell_measurement_theta_max      17.76
_cell_measurement_theta_min      9.40
_cell_volume                     1922.4(3)
_computing_cell_refinement       'SET4 and CELDIM in CAD-4-PC Software'
_computing_data_collection       'CAD-4-PC Software (Enraf-Nonius, 1992)'
_computing_data_reduction        'DATRD2 in NRCVAX96 (Gabe et al., 1989)'
_computing_molecular_graphics
'NRCVAX96, ORTEPII (Johnson, 1976) and PLATON (Spek, 1998)'
_computing_publication_material
'NRCVAX96, SHELXL97 and WordPerfect macro PREP8 (Ferguson, 1998)'
_computing_structure_refinement  'NRCVAX96 and SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'NRCVAX96 via Patterson heavy-atom method'
_diffrn_ambient_temperature      294.0(10)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.013
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            7087
_diffrn_reflns_theta_full        25.36
_diffrn_reflns_theta_max         25.36
_diffrn_reflns_theta_min         2.05
_diffrn_standards_decay_%        'intensity variation: 1.7%'
_diffrn_standards_interval_time  240
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.812
_exptl_absorpt_correction_T_max  .804
_exptl_absorpt_correction_T_min  .716
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(ABSO in NRCVAX; Gabe et al., 1989)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          .42
_exptl_crystal_size_mid          .41
_exptl_crystal_size_min          .31
_refine_diff_density_max         0.225
_refine_diff_density_min         -0.303
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     575
_refine_ls_number_reflns         7076
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.067
_refine_ls_R_factor_gt           0.041
_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^)+(0.0597P)^2^+0.7344P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.111
_reflns_number_gt                5046
_reflns_number_total             7076
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1223.cif
_cod_data_source_block           9838gaus
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
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_cod_database_code               2008033