[2]Ferrocenophanes with Nitrogen in Bridging Positions
Dey, Subhayan; Quail, J. Wilson; Müller, Jens; Organometallics 34 (2015) 3039–; doi:10.1021/acs.organomet.5b00340

data_4087583
_publ_section_title
;
 [2]Ferrocenophanes with Nitrogen in Bridging Positions
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              3039
_journal_paper_doi               10.1021/acs.organomet.5b00340
_journal_volume                  34
_journal_year                    2015
_chemical_formula_moiety         'C21 H35 Fe N Si Sn'
_chemical_formula_sum            'C21 H35 Fe N Si Sn'
_chemical_formula_weight         504.13
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 97.0033(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.6378(2)
_cell_length_b                   15.6700(4)
_cell_length_c                   16.6663(5)
_cell_measurement_reflns_used    9218
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.515
_cell_measurement_theta_min      2.539
_cell_volume                     2239.03(10)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'Bruker Instrument Service v2013.10.0.0'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Apex2 Kappa CCD'
_diffrn_measurement_method       'phi & omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            51094
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.536
_diffrn_reflns_theta_min         3.461
_diffrn_source                   'fine-focus tube'
_exptl_absorpt_coefficient_mu    1.821
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/2 (Bruker AXS Inc.)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_description       'flat triangle'
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.571
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.083
_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     242
_refine_ls_number_reflns         6851
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0253
_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^)+(0.0145P)^2^+1.4654P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0470
_refine_ls_wR_factor_ref         0.0501
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5774
_reflns_number_total             6851
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om5b00340_si_002.cif
_cod_data_source_block           7SntBu2
_cod_original_cell_volume        2239.02(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4087583
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.712
_shelx_estimated_absorpt_t_max   0.914
_shelx_res_checksum              10900
_shelx_hkl_checksum              28485