Cyanoferrocene: a Two-Dimensional Network Generated by Short C—H···N Hydrogen Bonds
Bell, W.; Ferguson, G.; Glidewell, C.; Acta Crystallographica Section C 52 (1996) 1928–1930; doi:10.1107/S0108270196006233

data_2005233
_publ_section_title
;
 Cyanoferrocene: a Two-Dimensional Network Generated by Short
 C---H&#x00B7;&#x00B7;&#x00B7;N Hydrogen Bonds
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1928
_journal_page_last               1930
_journal_paper_doi               10.1107/S0108270196006233
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Fe (C5 H5)(C6 H4 N1)]'
_chemical_formula_moiety         'C11 H9 Fe N'
_chemical_formula_sum            'C11 H9 Fe N'
_chemical_formula_weight         211.04
_chemical_name_systematic
;
Cyanoferrocene
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.6314(6)
_cell_length_b                   10.452(2)
_cell_length_c                   11.229(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294(1)
_cell_measurement_theta_max      20.02
_cell_measurement_theta_min      11.56
_cell_volume                     895.7(2)
_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 NRCVAX94 (Gabe, Le Page, Charland, Lee & White, 1989)'
_computing_molecular_graphics    'NRCVAX94, PLATON,  PLUTON (Spek 1995b)'
_computing_publication_material
'NRCVAX94, SHELXL93 and WordPerfect (macro PREPCIF)'
_computing_structure_refinement  'NRCVAX94 and SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294.0(10)
_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  0.000
_diffrn_reflns_av_sigmaI/netI    0.0367
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1504
_diffrn_reflns_theta_max         29.86
_diffrn_reflns_theta_min         2.66
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.626
_exptl_absorpt_correction_T_max  0.690
_exptl_absorpt_correction_T_min  0.497
_exptl_absorpt_correction_type
'\y scans at 4\% steps (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.289
_refine_ls_abs_structure_details 'Flack (1983) parameter = 0.03(3)'
_refine_ls_abs_structure_Flack   0.03(3)
_refine_ls_extinction_coef       0.012(2)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   0.934
_refine_ls_goodness_of_fit_obs   1.015
_refine_ls_hydrogen_treatment
'H atoms riding (SHELXL93 defaults; C---H 0.93\%A)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         1504
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.934
_refine_ls_restrained_S_obs      1.015
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_obs          0.0375
_refine_ls_shift/esd_max         0.000
_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^) + (0.07P)^2^]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1039
_refine_ls_wR_factor_obs         0.0978
_reflns_number_observed          1155
_reflns_number_total             1504
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            cf1114.cif
_cod_data_source_block           9623
_cod_depositor_comments
;
 Marking atoms 'Cg1' and 'Cg2' as dummy atoms.

 Antanas Vaitkus,
 2017-02-19
;
_cod_original_cell_volume        895.7(2)
_cod_database_code               2005233