Crystal structure of (<i>E</i>)-1,2-diferrocenyl-1,2-bis(furan-2-yl)ethene
Linden, Anthony; Hamera-Fałdyga, Róża; Mlostoń, Grzegorz; Heimgartner, Heinz; Acta Crystallographica Section E 74 (2018) 625–629; doi:10.1107/S2056989018005078

data_2242462
_publ_section_title
;
 Crystal structure of
 (<i>E</i>)-1,2-diferrocenyl-1,2-bis(furan-2-yl)ethene
;
_journal_coeditor_code           SJ5552
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              625
_journal_page_last               629
_journal_paper_doi               10.1107/S2056989018005078
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '[Fe2 (C5 H5)2 (C20 H14 O2)]'
_chemical_formula_moiety         'C30 H24 Fe2 O2'
_chemical_formula_sum            'C30 H24 Fe2 O2'
_chemical_formula_weight         528.19
_chemical_name_systematic
;
(<i>E</i>)-1,2-Diferrocenyl-1,2-bis(furan-2-yl)ethene
;
_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-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 91.785(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.81006(13)
_cell_length_b                   22.7138(5)
_cell_length_c                   8.38031(18)
_cell_measurement_reflns_used    7365
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      29.8780
_cell_measurement_theta_min      3.0220
_cell_volume                     1105.40(4)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
ORTEPII (Johnson, 1976) and Mercury (Macrae <i>et al.</i>,
2006)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015b), PLATON (Spek, 2015) and publCIF
(Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      160(2)
_diffrn_detector_area_resol_mean 10.3801
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measurement_device_type
'Oxford Diffraction SuperNova, dual radiation diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            13881
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.193
_diffrn_reflns_theta_min         2.592
_exptl_absorpt_coefficient_mu    1.340
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89525
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2015)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_description       tablet
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.487
_refine_diff_density_min         -0.356
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         3021
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0320
_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^)+(0.0291P)^2^+0.9916P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0721
_refine_ls_wR_factor_ref         0.0766
_reflns_number_gt                2612
_reflns_number_total             3021
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sj5552sup1.cif
_cod_data_source_block           I
_cod_database_code               2242462
_shelx_hkl_checksum              39634
_shelx_res_checksum              76852
_cod_database_fobs_code 2242462