A Bidentate Carbene Ligand Stabilizes a Low-Coordinate Iron(0) Carbonyl Complex
Hickey, Anne K.; Lee, Wei-Tsung; Chen, Chun-Hsing; Pink, Maren; Smith, Jeremy M.; Organometallics 35 (2016) 3069–; doi:10.1021/acs.organomet.6b00599

data_4086647
_publ_section_title
;
 A Bidentate Carbene Ligand Stabilizes a Low-Coordinate Iron(0) Carbonyl
 Complex
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              3069
_journal_paper_doi               10.1021/acs.organomet.6b00599
_journal_volume                  35
_journal_year                    2016
_chemical_formula_moiety         'C30 H40 B1 Cl1 Fe1 N4 O1'
_chemical_formula_sum            'C30 H40 B Cl Fe N4 O'
_chemical_formula_weight         574.78
_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   difmap
_atom_sites_solution_primary     other
_audit_creation_date             2016-05-18
_audit_creation_method           CRYSTALS_ver_14.61_build_00000
_cell_angle_alpha                90
_cell_angle_beta                 112.5820(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.7583(4)
_cell_length_b                   13.6057(4)
_cell_length_c                   16.2524(4)
_cell_measurement_reflns_used    9002
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      2
_cell_volume                     3013.23(14)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            16403
_diffrn_reflns_theta_full        25.055
_diffrn_reflns_theta_max         27.533
_diffrn_reflns_theta_min         1.587
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.618
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1216.000
_exptl_crystal_size_max          0.388
_exptl_crystal_size_mid          0.262
_exptl_crystal_size_min          0.166
_refine_diff_density_max         0.78
_refine_diff_density_min         -0.52
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9601
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         6807
_refine_ls_number_restraints     83
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0392
_refine_ls_shift/su_max          0.0304448
_refine_ls_shift/su_mean         0.0017177
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.05P)^2^ + 2.49P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1065
_refine_ls_wR_factor_gt          0.0959
_refine_ls_wR_factor_ref         0.1065
_reflns_limit_h_max              17
_reflns_limit_h_min              -19
_reflns_limit_k_max              17
_reflns_limit_k_min              0
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                5012
_reflns_number_total             6830
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.07
_oxford_diffrn_Wilson_scale      47.82
_oxford_refine_ls_r_factor_ref   0.0560
_oxford_refine_ls_scale          0.13924(5)
_oxford_reflns_number_all        6807
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title 'mo_14004_0m in P2(1)/n'
_cod_data_source_file            om6b00599_si_002.cif
_cod_data_source_block           14004
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 4086647--4086651.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_original_formula_sum        'C30 H40 B1 Cl1 Fe1 N4 O1'
_cod_database_code               4086647