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_7112347
_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_sum            'C184 H162 B8 F32 Fe4 N62 O12'
_chemical_formula_weight         4351.64
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_symmetry_cell_setting           monoclinic
_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_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 123.814(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   46.2462(8)
_cell_length_b                   15.5937(3)
_cell_length_c                   37.854(3)
_cell_measurement_reflns_used    59205
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      72.02
_cell_measurement_theta_min      6.52
_cell_volume                     22681(3)
_computing_cell_refinement       'FSProcess in Process-Auto (Rigaku, 1998)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'FSProcess in Process-Auto (Rigaku, 1998)'
_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  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku Spider'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  'Rigaku VariMax-HF Confocal Optical System'
_diffrn_radiation_source         'Rigaku MM007 rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1007
_diffrn_reflns_av_sigmaI/netI    0.0797
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            100797
_diffrn_reflns_theta_full        65.08
_diffrn_reflns_theta_max         65.08
_diffrn_reflns_theta_min         6.52
_exptl_absorpt_coefficient_mu    2.809
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.424823
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             8912
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_platon_squeeze_details
;
;
_refine_diff_density_max         1.731
_refine_diff_density_min         -0.853
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       0.00018(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.600
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1140
_refine_ls_number_reflns         19209
_refine_ls_number_restraints     70
_refine_ls_restrained_S_all      1.651
_refine_ls_R_factor_all          0.1571
_refine_ls_R_factor_gt           0.1416
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4086
_refine_ls_wR_factor_ref         0.4335
_reflns_number_gt                13408
_reflns_number_total             19209
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7108858
_cod_data_source_file            c3cc00012e.txt
_cod_data_source_block           awf-500-sr
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7112347