Crystal structure of 3-ferrocenyl-1-phenyl-1<i>H</i>-pyrrole, [Fe(η^5^-C~5~H~4~^<i>c^</i>C~4~H~3~<i>N</i>Ph)(η^5^-C~5~H~5~)]
Pfaff, Ulrike; Korb, Marcus; Lang, Heinrich; Acta Crystallographica Section E 72 (2016) 92–95; doi:10.1107/S2056989015024214

data_2241443
_publ_section_title
;
 Crystal structure of 3-ferrocenyl-1-phenyl-1<i>H</i>-pyrrole,
 [Fe(\h^5^-C~5~H~4~^<i>c^</i>C~4~H~3~<i>N</i>Ph)(\h^5^-C~5~H~5~)]
;
_journal_coeditor_code           WM5252
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              92
_journal_page_last               95
_journal_paper_doi               10.1107/S2056989015024214
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Fe (C5 H5) (C15 H12 N)]'
_chemical_formula_moiety         'C20 H17 Fe N'
_chemical_formula_sum            'C20 H17 Fe N'
_chemical_formula_weight         327.19
_chemical_name_systematic
;
3-Ferrocenyl-1-phenyl-1<i>H</i>-pyrrole
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 93.160(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.9173(8)
_cell_length_b                   5.8011(6)
_cell_length_c                   23.085(2)
_cell_measurement_reflns_used    1838
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      28.301
_cell_measurement_theta_min      3.962
_cell_volume                     1459.8(2)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2006)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2006)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2006)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and SHELXTL (Sheldrick,
2008)
;
_computing_publication_material
;
WinGX (Farrugia, 2012) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Oxford Gemini S'
_diffrn_measurement_method       '/w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            6054
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_min         3.158
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
_diffrn_standards_interval_time  10
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.028
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.19226
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrysAlis RED</i>; Oxford Diffraction, 2006)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_description       plate
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.502
_refine_diff_density_min         -0.751
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2858
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0450
_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^)+(0.0503P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1005
_refine_ls_wR_factor_ref         0.1102
_reflns_number_gt                2198
_reflns_number_total             2858
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5252sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
;Adding full bibliography for 2241443.cif.

 Adding full bibliography for 2241443.cif.
;
_cod_database_code               2241443
_cod_database_fobs_code          2241443
_shelx_hkl_checksum              11623
_shelx_res_checksum              82994
_shelxl_version_number           .2013