[Cp′FeI]2 as convenient entry into iron-modified pincer complexes: bimetallic η6,κ1-POCOP-pincer iron iridium compounds
Walter, Marc D.; White, Peter S.; New Journal of Chemistry 35 (2011) 1842–; doi:10.1039/c1nj20399a

data_7052702
_publ_section_title
;
 [Cp&#x2032;FeI]2 as convenient entry into iron-modified pincer
 complexes: bimetallic \h6,\k1-POCOP-pincer iron iridium compounds
;
_journal_issue                   9
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1842
_journal_paper_doi               10.1039/c1nj20399a
_journal_volume                  35
_journal_year                    2011
_chemical_formula_sum            'C34 H58 Fe'
_chemical_formula_weight         522.65
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 96.0860(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.4092(4)
_cell_length_b                   11.1680(2)
_cell_length_c                   27.5120(5)
_cell_measurement_reflns_used    4720
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.95
_cell_measurement_theta_min      2.57
_cell_volume                     6235.5(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_av_sigmaI/netI    0.0712
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            30254
_diffrn_reflns_theta_full        68.22
_diffrn_reflns_theta_max         68.22
_diffrn_reflns_theta_min         2.57
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.989
_exptl_absorpt_correction_T_max  0.5713
_exptl_absorpt_correction_T_min  0.5257
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(Bruker SADABS, 2008)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.113
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         10999
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0435
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0342P)^2^+2.0982P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1004
_refine_ls_wR_factor_ref         0.1083
_reflns_number_gt                8649
_reflns_number_total             10999
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1nj20399a.txt
_cod_data_source_block           c09336a
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7052702