Accessing sodium ferrate complexes containing neutral and anionic N-heterocyclic carbene ligands: structural, synthetic, and magnetic insights.
Maddock, Lewis C. H.; Cadenbach, Thomas; Kennedy, Alan R.; Borilovic, Ivana; Aromí, Guillem; Hevia, Eva; Inorganic chemistry 54 (2015) 9201–9210; doi:10.1021/acs.inorgchem.5b01638

data_4346531
_publ_section_title
;
 Accessing sodium ferrate complexes containing neutral and anionic
 N-heterocyclic carbene ligands: structural, synthetic, and magnetic
 insights.
;
_journal_issue                   18
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9201
_journal_page_last               9210
_journal_paper_doi               10.1021/acs.inorgchem.5b01638
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C40 H74 Fe N4 Si4'
_chemical_formula_weight         779.24
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
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_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90.268(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_measurement_reflns_used    6470
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      72.9300
_cell_measurement_theta_min      3.4350
_cell_volume                     4664.0(2)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 16.0268
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device_type  'Sapphire3, Gemini'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_unetI/netI     0.0561
_diffrn_reflns_Laue_measured_fraction_full 0.949
_diffrn_reflns_Laue_measured_fraction_max 0.932
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            20261
_diffrn_reflns_point_group_measured_fraction_full 0.949
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_theta_full        70.000
_diffrn_reflns_theta_max         73.374
_diffrn_reflns_theta_min         3.436
_exptl_absorpt_coefficient_mu    3.792
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.110
_exptl_crystal_description       plates
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.522
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     476
_refine_ls_number_reflns         8730
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0476
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0719P)^2^+0.7889P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1191
_refine_ls_wR_factor_ref         0.1283
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7148
_reflns_number_total             8730
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b01638_si_002.cif
_cod_data_source_block           lewis_30smart
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4346531
_shelxl_version_number           2013-3
_shelx_res_checksum              7574
_shelx_hkl_checksum              65858