Probing the Characteristics of Mono- or Bimetallic (Iron or Cobalt) Complexes Bearing 2,4-Bis(6-iminopyridin-2-yl)-3H-benzazepines: Synthesis, Characterization, and Ethylene Reactivity
Sun, Wen-Hua; Xing, Qifeng; Yu, Jiangang; Novikova, Elena; Zhao, Weizhen; Tang, Xiubo; Liang, Tongling; Redshaw, Carl; Organometallics 32 (2013) 2309–; doi:10.1021/om301086p

data_4080328
_publ_section_title
;
 Probing the Characteristics of Mono- or Bimetallic (Iron or Cobalt)
 Complexes Bearing 2,4-Bis(6-iminopyridin-2-yl)-3H-benzazepines:
 Synthesis, Characterization, and Ethylene Reactivity
;
_journal_issue                   8
_journal_name_full               Organometallics
_journal_page_first              2309
_journal_paper_doi               10.1021/om301086p
_journal_volume                  32
_journal_year                    2013
_chemical_formula_sum            'C40 H37 Cl2 Co N5'
_chemical_formula_weight         717.58
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                72.61(3)
_cell_angle_beta                 82.62(3)
_cell_angle_gamma                76.73(3)
_cell_formula_units_Z            4
_cell_length_a                   15.451(3)
_cell_length_b                   15.729(3)
_cell_length_c                   20.720(4)
_cell_measurement_reflns_used    12044
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.34
_cell_measurement_theta_min      1.03
_cell_volume                     4667.4(18)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'XP in Siemens SHELXTL (Sheldrick, 1994)'
_computing_publication_material  'SHELX97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Saturn724+ CCD'
_diffrn_measurement_method       '\w scans at fixed \c = 45\%'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0685
_diffrn_reflns_av_sigmaI/netI    0.1060
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            39632
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         1.03
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.510
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.6159
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.021
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1492
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_platon_squeeze_details          ' ?'
_refine_diff_density_max         0.752
_refine_diff_density_min         -0.709
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    conster
_refine_ls_matrix_type           full
_refine_ls_number_parameters     938
_refine_ls_number_reflns         16981
_refine_ls_number_restraints     877
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_gt           0.1032
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1907P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3069
_refine_ls_wR_factor_ref         0.3357
_reflns_number_gt                9102
_reflns_number_total             16981
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om301086p_si_002.cif
_cod_data_source_block           Co1-1
_cod_original_cell_volume        4667.2(16)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4080328
_refine_ls_r_factor_ref          0.1430