The galla[1]ferrocenophane {[dimethyl(2-pyridyl)silyl]bis(trimethylsilyl)methyl-κ^2^<i>C</i>,<i>N</i>}(ferrocene-1,1'-diyl)gallium(III)
Schachner, Jörg A.; Quail, J. Wilson; Müller, Jens; Acta Crystallographica Section E 64 (2008) m517–; doi:10.1107/S1600536808005503

data_2217981
_publ_section_title
;The galla[1]ferrocenophane
 {[dimethyl(2-pyridyl)silyl]bis(trimethylsilyl)methyl-\k^2^<i>C</i>,<i>N</i>}(ferrocene-1,1'-diyl)gallium(III)
;
_journal_coeditor_code           OM2215
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m517
_journal_paper_doi               10.1107/S1600536808005503
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Ga Fe (C5 H4)2 (C14 H28 N Si3)]'
_chemical_formula_moiety         'C24 H36 Fe Ga N Si3'
_chemical_formula_sum            'C24 H36 Fe Ga N Si3'
_chemical_formula_weight         548.38
_chemical_name_common
;
{[Dimethyl(2-pyridyl)silyl]bis(trimethylsilyl)methyl}galla[1]ferrocenophane
;
_chemical_name_systematic
;{[dimethyl(2-pyridyl)silyl]bis(trimethylsilyl)methyl-\k^2^C,N}(ferrocene-1,1'-
diyl)gallium(III)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.5212(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.64630(10)
_cell_length_b                   35.2258(4)
_cell_length_c                   15.4862(2)
_cell_measurement_reflns_used    91449
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.022
_cell_measurement_theta_min      0.998
_cell_volume                     5257.10(11)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction
'SCALEPACK and DENZO (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_method       '\f scans, and \w scans with \k offsets'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0794
_diffrn_reflns_av_sigmaI/netI    0.0572
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            58270
_diffrn_reflns_theta_full        26.13
_diffrn_reflns_theta_max         26.13
_diffrn_reflns_theta_min         1.44
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.725
_exptl_absorpt_correction_T_max  0.8109
_exptl_absorpt_correction_T_min  0.6916
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(SHELXTL; Sheldrick, 2008)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chip
_exptl_crystal_F_000             2288
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.363
_refine_diff_density_min         -0.455
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     557
_refine_ls_number_reflns         10370
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0238P)^2^+7.0617P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0782
_refine_ls_wR_factor_ref         0.0879
_reflns_number_gt                7767
_reflns_number_total             10370
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om2215.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2217981
_cod_database_fobs_code          2217981