Crystal structure of 3-(1'-(3,5-bis(trifluoromethyl)phenyl)-1,1'-ferrocenediyl)-4-bromothiophene
Poppitz, Elisabeth A.; Korb, Marcus; Lang, Heinrich; Acta Crystallographica Section E 70 (2014) 238–241; doi:10.1107/S1600536814020674

data_2240019
_publ_section_title
;
 Crystal structure of
 3-(1'-(3,5-bis(trifluoromethyl)phenyl)-1,1'-ferrocenediyl)-4-bromothiophene
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              238
_journal_page_last               241
_journal_paper_doi               10.1107/S1600536814020674
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Fe (C13 H7 F6) (C9 H6 Br S)]'
_chemical_formula_moiety         'C22 H13 Br F6 Fe S'
_chemical_formula_sum            'C22 H13 Br F6 Fe S'
_chemical_formula_weight         559.14
_chemical_name_systematic
;
3-{1'-[3,5-Bis(trifluoromethyl)phenyl]-1,1'-ferrocenediyl}-4-bromothiophene
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90.0
_cell_angle_beta                 93.268(5)
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   18.056(5)
_cell_length_b                   10.294(5)
_cell_length_c                   21.451(5)
_cell_measurement_reflns_used    3003
_cell_measurement_temperature    110.00(10)
_cell_measurement_theta_max      27.1530
_cell_measurement_theta_min      3.8070
_cell_volume                     3981(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), SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
WinGX (Farrugia, 2012), publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS2013 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      110.00(10)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Oxford Gemini CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            11002
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         25.497
_diffrn_reflns_theta_min         2.870
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.933
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43626
_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    1.866
_exptl_crystal_description       block
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.944
_refine_diff_density_min         -0.605
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         3687
_refine_ls_number_restraints     258
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0438
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0737P)^2^+7.0529P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1146
_refine_ls_wR_factor_ref         0.1251
_reflns_number_gt                2887
_reflns_number_total             3687
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5048sup1.cif
_cod_data_source_block           I
_cod_database_code               2240019
_cod_database_fobs_code          2240019
_shelx_hkl_checksum              38264
_shelx_res_checksum              80147
_shelxl_version_number           .2013