2,2'-Bis(4-methoxyphenyl)-2,2'-bis(trimethylsilanyloxy)-2,2'-(ferrocene-1,1'-diyl)diacetonitrile
Wang, Xiao-li; Bao, Huaying; Acta Crystallographica Section E 64 (2008) m123–m123; doi:10.1107/S1600536807064513

data_2217134
_publ_section_title
2,2'-Bis(4-methoxyphenyl)-2,2'-bis(trimethylsilanyloxy)-2,2'-(ferrocene-1,1'-diyl)diacetonitrile
_journal_coeditor_code           IM2048
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m123
_journal_page_last               m123
_journal_paper_doi               10.1107/S1600536807064513
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Fe (C17 H20 N O2 Si)2]'
_chemical_formula_moiety         'C34 H40 Fe N2 O4 Si2'
_chemical_formula_sum            'C34 H40 Fe N2 O4 Si2'
_chemical_formula_weight         652.71
_chemical_name_systematic
;
2,2'-Bis(4-methoxyphenyl)-2,2'-bis(trimethylsilanyloxy)-2,2'-(ferrocene-1,1'-
diyl)diacetonitrile
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                95.613(5)
_cell_angle_beta                 97.253(6)
_cell_angle_gamma                97.441(6)
_cell_formula_units_Z            1
_cell_length_a                   7.129(2)
_cell_length_b                   10.500(4)
_cell_length_c                   11.449(4)
_cell_measurement_reflns_used    749
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.44
_cell_measurement_theta_min      2.51
_cell_volume                     837.3(5)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0303
_diffrn_reflns_av_sigmaI/netI    0.0699
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4803
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         1.81
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.561
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.821606
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.982
_refine_diff_density_min         -0.429
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         3367
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.1095
_refine_ls_R_factor_gt           0.0634
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1110P)^2^+0.2987P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1717
_refine_ls_wR_factor_ref         0.2040
_reflns_number_gt                2156
_reflns_number_total             3367
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            im2048.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2217134
_cod_database_fobs_code          2217134