2-Ferrocenylquinoxaline
Ferguson, G.; Glidewell, C.; Scott, J. P.; Acta Crystallographica Section C 51 (1995) 1989–1991; doi:10.1107/S0108270195004094

data_2003968
_publ_section_title
;
 2-Ferrocenylquinoxaline
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1989
_journal_page_last               1991
_journal_paper_doi               10.1107/S0108270195004094
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         '[Fe(C13 H9 N2)(C5 H5)]'
_chemical_formula_sum            'C18 H14 Fe N2'
_chemical_formula_weight         314.16
_chemical_name_systematic
;
2-Ferrocenylquinoxaline
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 100.457(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.101(2)
_cell_length_b                   8.6795(7)
_cell_length_c                   14.648(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294.0(10)
_cell_measurement_theta_max      15.30
_cell_measurement_theta_min      9.50
_cell_volume                     1387.9(3)
_computing_cell_refinement
'SET4 (Boer & Duisenberg, 1984) and Enraf-Nonius CELDIM'
_computing_data_collection       'CAD-4/PC Software (Enraf-Nonius, 1992)'
_computing_data_reduction
'DATRD2 in NRCVAX (Gabe, Le Page, Charland, Lee & White, 1989)'
_computing_molecular_graphics
;
ORTEPII (Johnson, 1976) as implemented in
PLATON (Spek, 1994a) and PLUTON (Spek, 1994b)
;
_computing_publication_material  'NRCVAX, SHELXL93 and WordPerfect'
_computing_structure_refinement  'NRCVAX and SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'Patterson vector using NRCVAX'
_diffrn_ambient_temperature      294.0(10)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .7107
_diffrn_reflns_av_R_equivalents  .019
_diffrn_reflns_av_sigmaI/netI    0.0317
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -014
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3129
_diffrn_reflns_theta_max         26.8
_diffrn_reflns_theta_min         2.7
_diffrn_standards_decay_%        'no decay, variation 0.5'
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.079
_exptl_absorpt_correction_T_max  .8435
_exptl_absorpt_correction_T_min  .7957
_exptl_absorpt_correction_type
'empirical via four \y scans at 4\% steps (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            'ruby red'
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_description       needle
_exptl_crystal_F_000             648
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .18
_exptl_crystal_size_min          .18
_refine_diff_density_max         .294
_refine_diff_density_min         -0.417
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.042
_refine_ls_goodness_of_fit_obs   1.167
_refine_ls_hydrogen_treatment
'H atoms riding (SHELXL93 default, C---H 0.93\%A)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2984
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_restrained_S_obs      1.167
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_obs          .0347
_refine_ls_shift/esd_max         .000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0566P)^2^ + 0.1337P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         .0962
_refine_ls_wR_factor_obs         .0901
_reflns_number_observed          2141
_reflns_number_total             2984
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            ab1268.cif
_cod_data_source_block           9509
_cod_depositor_comments
;
 Marking atoms 'Cg1' and 'Cg2' as dummy atoms.

 Antanas Vaitkus,
 2017-02-19

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2003968