An iron(iii)-centred ferric wheel Fe⊂{Fe6} with a siloxane-based bis-salicylidene Schiff base.
Shova, Sergiu; Cazacu, Maria; Novitchi, Ghenadie; Zoppellaro, Giorgio; Train, Cyrille; Arion, Vladimir B.; Dalton transactions (Cambridge, England : 2003) 46 (2017) 1789–1793; doi:10.1039/c7dt00141j

data_7041765
_publ_section_title
;
 An iron(iii)-centred ferric wheel Fe&#x2282;{Fe6} with a siloxane-based
 bis-salicylidene Schiff base.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1789
_journal_page_last               1793
_journal_paper_doi               10.1039/c7dt00141j
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety
'C162 H156 Fe7 N18 O42 S6 Si12, 3(Cl O4), 10(H2 O)'
_chemical_formula_sum            'C162 H176 Cl3 Fe7 N18 O64 S6 Si12'
_chemical_formula_weight         4425.94
_space_group_crystal_system      cubic
_space_group_IT_number           206
_space_group_name_Hall           '-I 2b 2c 3'
_space_group_name_H-M_alt        'I a -3'
_symmetry_space_group_name_Hall  '-I 2b 2c 3'
_symmetry_space_group_name_H-M   'I a -3'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2016-12-07
_audit_creation_method
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_audit_update_record
;
2016-12-07 deposited with the CCDC.
2017-01-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   41.2312(7)
_cell_length_b                   41.2312(7)
_cell_length_c                   41.2312(7)
_cell_measurement_reflns_used    1658
_cell_measurement_temperature    173.00(14)
_cell_measurement_theta_max      18.7630
_cell_measurement_theta_min      1.8380
_cell_volume                     70094(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      173.00(14)
_diffrn_detector_area_resol_mean 16.1593
_diffrn_measured_fraction_theta_full 0.9519
_diffrn_measured_fraction_theta_max 0.8556
_diffrn_measurement_details
;
  1 omega  -41.00   13.00   0.7500  200.0000
omega____ theta____ kappa____ phi______ frames
    -       19.5908  -57.0000   90.0000 72
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0152233000
_diffrn_orient_matrix_UB_12      0.0030524000
_diffrn_orient_matrix_UB_13      0.0074121000
_diffrn_orient_matrix_UB_21      0.0070945000
_diffrn_orient_matrix_UB_22      0.0023584000
_diffrn_orient_matrix_UB_23      -0.0154964000
_diffrn_orient_matrix_UB_31      -0.0037699000
_diffrn_orient_matrix_UB_32      0.0167599000
_diffrn_orient_matrix_UB_33      0.0008283000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.1966
_diffrn_reflns_av_unetI/netI     0.3245
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            28228
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        24.404
_diffrn_reflns_theta_max         24.404
_diffrn_reflns_theta_min         3.494
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.431
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light red'
_exptl_crystal_density_diffrn    0.839
_exptl_crystal_description       cube
_exptl_crystal_F_000             18264
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.522
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.248
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     474
_refine_ls_number_reflns         9568
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.248
_refine_ls_R_factor_all          0.2960
_refine_ls_R_factor_gt           0.1175
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0071P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1572
_refine_ls_wR_factor_ref         0.1919
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3270
_reflns_number_total             9568
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt00141j2.cif
_cod_data_source_block           shi_2119_onel
_cod_depositor_comments          'Adding full bibliography for 7041765.cif.'
_cod_original_cell_volume        70094(4)
_cod_database_code               7041765
_chemical_oxdiff_formula         'C18 H20 N4 O3 Fe2 Si4'
_chemical_oxdiff_usercomment     'MR-7_repetara _2017'
_reflns_odcompleteness_completeness 95.19
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Others
 Fixed Sof: O4D(0.5) O7(0.06) H7A(0.06) H7B(0.06) O8(0.1) H8A(0.1) H8B(0.1)
 O9(0.1) H9A(0.1) H9B(0.1) O11(0.06) H11A(0.06) H11B(0.06) O12(0.02222)
 H12A(0.02222) H12B(0.02222) O2(0.2) H2A(0.2) H2B(0.2) O3(0.1) H3A(0.1)
 H3B(0.1) O6(0.1) H6A(0.1) H6B(0.1) O2AA(0.0575) H2AA(0.0575) H2AB(0.0575)
 O1AA(0.1) H1AA(0.1) H1AB(0.1) O0AA(0.1) H0AA(0.1) H0AB(0.1) O15(0.1) H15A(0.1)
 H15B(0.1) O16(0.1) H16A(0.1) H16B(0.1) O18(0.06) H18A(0.06) H18B(0.06)
 O4AA(0.1) H4AA(0.1) H4AB(0.1) O3AA(0.1) H3AD(0.1) H3AE(0.1) O4(0.1) H4A(0.1)
 H4B(0.1) O5AA(0.057) H5AA(0.057) H5AB(0.057) O14(0.05) H14A(0.05) H14B(0.05)
3.a Riding coordinates:
 O7(H7A,H7B), O8(H8A,H8B), O9(H9A,H9B), O11(H11A,H11B), O12(H12A,H12B), O2(H2A,
 H2B), O3(H3A,H3B), O6(H6A,H6B), O2AA(H2AA,H2AB), O1AA(H1AA,H1AB), O0AA(H0AA,
 H0AB), O15(H15A,H15B), O16(H16A,H16B), O18(H18A,H18B), O4AA(H4AA,H4AB),
 O3AA(H3AD,H3AE), O4(H4A,H4B), O5AA(H5AA,H5AB), O14(H14A,H14B)
3.b Secondary CH2 refined with riding coordinates:
 C021(H02A,H02B), C032(H03A,H03B), C034(H03C,H03D), C036(H03E,H03F), C037(H03G,
 H03H), C039(H03I,H03J)
3.c Me refined with riding coordinates:
 C3A(H3AA,H3AB,H3AC), C9A(H9AA,H9AB,H9AC)
3.d Aromatic/amide H refined with riding coordinates:
 C022(H022), C025(H025), C026(H026), C027(H027), C028(H028), C029(H029),
 C030(H030), C035(H035)
;
_shelx_shelxl_version_number     2014/7
_olex2_date_sample_data_collection 2013-07-17
_olex2_submission_special_instructions 'No special instructions were received'