A face-capped [Fe~4~L~4~]^8+^ spin crossover tetrahedral cage.
Ferguson, Alan; Squire, Marie A.; Siretanu, Diana; Mitcov, Dmitri; Mathonière, Corine; Clérac, Rodolphe; Kruger, Paul E.; Chemical Communications (Cambridge, United Kingdom) 49 (2013) 1597–1599; doi:10.1039/c3cc00012e

data_7108859
_publ_section_title
;
 A face-capped [Fe~4~L~4~]^8+^ spin crossover tetrahedral cage.
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   16
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              1597
_journal_page_last               1599
_journal_paper_doi               10.1039/c3cc00012e
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         'C132 H95 Fe4 N48 O12, 8(B F4), 2(C6 H6)'
_chemical_formula_sum            'C144 H107 B8 F32 Fe4 N48 O12'
_chemical_formula_weight         3619.66
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-07-11
_audit_creation_method
;
Olex2 1.2
(compiled May 9 2012 12:37:22, GUI svn.r4230)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 127.15(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   46.627(7)
_cell_length_b                   15.8882(13)
_cell_length_c                   40.415(5)
_cell_measurement_reflns_used    4153
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.5085
_cell_measurement_theta_min      2.5767
_cell_volume                     23864(8)
_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
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XLMP, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.6501
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details
;
1 omega -15.00 75.00 1.0000 135.0000
omega____ theta____ kappa____ phi______ frames
- 11.9433 57.0000 -90.0000 90
2 omega -67.00 26.00 1.0000 135.0000
omega____ theta____ kappa____ phi______ frames
- 11.9433 -77.0000 -30.0000 93
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0189371000
_diffrn_orient_matrix_UB_12      0.0018342000
_diffrn_orient_matrix_UB_13      -0.0110938000
_diffrn_orient_matrix_UB_21      0.0022870000
_diffrn_orient_matrix_UB_22      0.0001032000
_diffrn_orient_matrix_UB_23      0.0190214000
_diffrn_orient_matrix_UB_31      0.0007625000
_diffrn_orient_matrix_UB_32      0.0445847000
_diffrn_orient_matrix_UB_33      0.0003971000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.1507
_diffrn_reflns_av_unetI/netI     0.2828
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            31491
_diffrn_reflns_theta_full        20.82
_diffrn_reflns_theta_max         20.82
_diffrn_reflns_theta_min         2.58
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.314
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.27421
_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            red
_exptl_crystal_density_diffrn    1.007
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             7340
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_platon_squeeze_details
;
;
_refine_diff_density_max         0.760
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.919
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     894
_refine_ls_number_reflns         12411
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      0.920
_refine_ls_R_factor_all          0.2379
_refine_ls_R_factor_gt           0.1270
_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^)+(0.1616P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3073
_refine_ls_wR_factor_ref         0.3563
_reflns_number_gt                4267
_reflns_number_total             12411
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc00012e.txt
_cod_data_source_block           awf500rt-sr
_cod_original_cell_volume        23864(5)
_cod_database_code               7108859
_chemical_oxdiff_formula         C150H100N48O12Fe4B8F32
_reflns_odcompleteness_completeness 98.24
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32