Iron(ii) complexes of ditopic carbanionic carbenes.
Musgrave, Rebecca A.; Turbervill, Robert S. P.; Irwin, Mark; Herchel, Radovan; Goicoechea, Jose M.; Dalton transactions (Cambridge, England : 2003) 43 (2014) 4335–4344; doi:10.1039/c3dt52638k

data_7028915
_publ_section_title
;
 Iron(ii) complexes of ditopic carbanionic carbenes.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4335
_journal_page_last               4344
_journal_paper_doi               10.1039/c3dt52638k
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety
'C19.54 H58.62 Fe3 O13.77 Si9.77, 2(C18 H36 K N2 O6)'
_chemical_formula_sum            'C55.54 H130.62 Fe3 K2 N4 O25.77 Si9.77'
_chemical_formula_weight         1787.25
_chemical_name_systematic
; 
[K(2,2,2-crypt)]2[Fe3{O4[Si(Me)2]3}2{O3[Si(Me)2]2}2]
;
_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                102.789(2)
_cell_angle_beta                 95.550(2)
_cell_angle_gamma                102.524(2)
_cell_formula_units_Z            1
_cell_length_a                   10.6110(2)
_cell_length_b                   13.5342(2)
_cell_length_c                   16.7124(3)
_cell_measurement_reflns_used    21411
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      76.3955
_cell_measurement_theta_min      3.4515
_cell_volume                     2258.30(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics    'WinGX (Farrugia, 2005)'
_computing_publication_material  'XCIF (Sheldrick, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR 92 (Altomare, 1993)'
_diffrn_ambient_temperature      150.0(3)
_diffrn_detector_area_resol_mean 10.4102
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_sigmaI/netI    0.0275
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            42915
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         66.50
_diffrn_reflns_theta_min         3.45
_exptl_absorpt_coefficient_mu    6.475
_exptl_absorpt_correction_T_max  0.4642
_exptl_absorpt_correction_T_min  0.1923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pale brown'
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             959
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.861
_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     485
_refine_ls_number_reflns         7970
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0480
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0598P)^2^+2.6611P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1227
_refine_ls_wR_factor_ref         0.1263
_reflns_number_gt                7053
_reflns_number_total             7970
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3dt52638k.txt
_cod_data_source_block           p-1
_cod_database_code               7028915