Iron complexes of a bidentate picolyl-NHC ligand: synthesis, structure and reactivity.
Liang, Qiuming; Janes, Trevor; Gjergji, Xhoana; Song, Datong; Dalton transactions (Cambridge, England : 2003) 45 (2016) 13872–13880; doi:10.1039/c6dt02792j

data_7040146
_publ_section_title
;
 Iron complexes of a bidentate picolyl-NHC ligand: synthesis, structure
 and reactivity.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13872
_journal_page_last               13880
_journal_paper_doi               10.1039/c6dt02792j
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C24 H37 Br Fe N4 Si2'
_chemical_formula_weight         573.51
_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
_audit_update_record
;
2016-07-14 deposited with the CCDC.
2016-08-04 downloaded from the CCDC.
;
_cell_angle_alpha                65.934(4)
_cell_angle_beta                 84.261(6)
_cell_angle_gamma                89.170(4)
_cell_formula_units_Z            4
_cell_length_a                   9.9454(9)
_cell_length_b                   16.0770(11)
_cell_length_c                   19.4063(19)
_cell_measurement_reflns_used    34932
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.603
_cell_measurement_theta_min      2.059
_cell_volume                     2817.8(4)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1056
_diffrn_reflns_av_unetI/netI     0.1692
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            34932
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.603
_diffrn_reflns_theta_min         2.059
_exptl_absorpt_coefficient_mu    2.057
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5696
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_description       plate
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.879
_refine_diff_density_min         -1.008
_refine_diff_density_rms         0.209
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         12901
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.1795
_refine_ls_R_factor_gt           0.0855
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2007
_refine_ls_wR_factor_ref         0.2367
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6521
_reflns_number_total             12901
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt02792j2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7040145--7040152.cif.'
_cod_database_code               7040146
_shelxl_version_number           2013-4
_shelx_res_checksum              41420