High-Spin Iron(II) Alkynyl Complexes with N-Heterocyclic Carbene Ligation: Synthesis, Characterization, and Reactivity Study
Wang, Xiaojie; Zhang, Jia; Wang, Lei; Deng, Liang; Organometallics 34 (2015) 2775–; doi:10.1021/acs.organomet.5b00028

data_4085939
_publ_section_title
;
 High-Spin Iron(II) Alkynyl Complexes with N-Heterocyclic Carbene
 Ligation: Synthesis, Characterization, and Reactivity Study
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              2775
_journal_paper_doi               10.1021/acs.organomet.5b00028
_journal_volume                  34
_journal_year                    2015
_chemical_formula_sum            'C36 H61 Fe N5 Si'
_chemical_formula_weight         647.83
_chemical_name_systematic
; 
 ? 
;
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_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
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_cell_length_c                   20.9753(16)
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
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_diffrn_reflns_av_R_equivalents  0.0673
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_laue_measured_fraction_full 1.000
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_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_max         30.545
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_exptl_absorpt_coefficient_mu    0.450
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6819
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
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_exptl_crystal_description       block
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_exptl_crystal_size_mid          0.200
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_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         11821
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0974
_refine_ls_R_factor_gt           0.0520
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0743P)^2^+5.5283P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_total             11821
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 4085938--4085941.cif.'
_cod_database_code               4085939
_shelx_estimated_absorpt_t_min   0.877
_shelx_estimated_absorpt_t_max   0.936
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_shelx_hkl_checksum              48711