Iron(II) Dihydrocarbyls Supported by a Biphenyl-Linked Bis(benzimidazol-2-ylidene) Ligand: Syntheses and Characterization
Liu, Yang; Shi, Min; Deng, Liang; Organometallics 33 (2014) 5660–; doi:10.1021/om5000612

data_4082812
_publ_section_title
;
 Iron(II) Dihydrocarbyls Supported by a Biphenyl-Linked
 Bis(benzimidazol-2-ylidene) Ligand: Syntheses and Characterization
;
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              5660
_journal_paper_doi               10.1021/om5000612
_journal_volume                  33
_journal_year                    2014
_chemical_formula_sum            'C48 H38 F12 Fe N4 O'
_chemical_formula_weight         970.67
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                87.720(2)
_cell_angle_beta                 75.315(2)
_cell_angle_gamma                75.767(2)
_cell_formula_units_Z            2
_cell_length_a                   11.9488(12)
_cell_length_b                   14.1577(15)
_cell_length_c                   15.4626(16)
_cell_measurement_reflns_used    5614
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      30.36
_cell_measurement_theta_min      2.61
_cell_volume                     2451.9(4)
_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-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_unetI/netI     0.0669
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24465
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.716
_diffrn_reflns_theta_min         1.362
_exptl_absorpt_coefficient_mu    0.391
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6772
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_description       block
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.160
_platon_squeeze_details
;
;
_refine_diff_density_max         1.130
_refine_diff_density_min         -1.056
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.929
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         14902
_refine_ls_number_restraints     138
_refine_ls_restrained_S_all      0.976
_refine_ls_R_factor_all          0.0987
_refine_ls_R_factor_gt           0.0689
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1930P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2232
_refine_ls_wR_factor_ref         0.2513
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10139
_reflns_number_total             14902
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om5000612_si_002.cif
_cod_data_source_block           7
_cod_database_code               4082812
_shelx_estimated_absorpt_t_min   0.909
_shelx_estimated_absorpt_t_max   0.940
_shelxl_version_number           2013-4
_shelx_res_checksum              65317
_shelx_hkl_checksum              39492