Syntheses, Structures, and Mössbauer Effect Spectroscopy of Triple-Decker Complexes Incorporating Nonamethylferrocene
Schwartz, Andrew J.; Pike, Robert D.; Herber, Rolfe H.; Watson, Eric J.; Organometallics 35 (2015) 62–; doi:10.1021/acs.organomet.5b00913

data_4088187
_publ_section_title
;
 Syntheses, Structures, and M\"ossbauer Effect Spectroscopy of
 Triple-Decker Complexes Incorporating Nonamethylferrocene
;
_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              62
_journal_paper_doi               10.1021/acs.organomet.5b00913
_journal_volume                  35
_journal_year                    2015
_chemical_formula_moiety         'C24 H33 Fe Ru, F6 P'
_chemical_formula_sum            'C24 H33 F6 Fe P Ru'
_chemical_formula_weight         623.39
_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-2014/5
_cell_angle_alpha                90
_cell_angle_beta                 100.7400(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.3027(2)
_cell_length_b                   27.3700(7)
_cell_length_c                   9.8177(3)
_cell_measurement_reflns_used    9144
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      69.60
_cell_measurement_theta_min      3.23
_cell_volume                     2455.94(11)
_computing_cell_refinement       'SAINTPLUS (Bruker AXS, 2004)'
_computing_data_collection       'APEX2 (Bruker AXS, 2004)'
_computing_data_reduction        SAINTPLUS
_computing_molecular_graphics    'SHELXLE (Hubschle, 2011)'
_computing_publication_material  'Mercury 3.6 (CCDC, 2015)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       '\w and \y'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_Laue_measured_fraction_full 0.945
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            28521
_diffrn_reflns_point_group_measured_fraction_full 0.945
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        67.000
_diffrn_reflns_theta_max         66.988
_diffrn_reflns_theta_min         3.229
_exptl_absorpt_coefficient_mu    10.839
_exptl_absorpt_correction_T_max  0.4221
_exptl_absorpt_correction_T_min  0.0411
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_description       prism
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.501
_exptl_crystal_size_mid          0.239
_exptl_crystal_size_min          0.124
_refine_diff_density_max         0.666
_refine_diff_density_min         -0.933
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.193
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         4134
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.193
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0350
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0235P)^2^+8.1538P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0810
_refine_ls_wR_factor_ref         0.0814
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4030
_reflns_number_total             4134
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om5b00913_si_001.cif
_cod_data_source_block           P21onn
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4088187
_shelx_estimated_absorpt_t_min   0.074
_shelx_estimated_absorpt_t_max   0.347
_shelxl_version_number           2014/5
_shelx_res_checksum              60209
_shelx_hkl_checksum              66581