Unprecedented encapsulation of a [FeIIICl4]− anion in a cationic [FeII4L6]8+ tetrahedral cage derived from 5,5′′′-dimethyl-2,2′:5′,5′′:2′′,2′′′-quaterpyridine
Glasson, Christopher R. K.; Clegg, Jack K.; McMurtrie, John C.; Meehan, George V.; Lindoy, Leonard F.; Motti, Cherie A.; Moubaraki, Boujemaa; Murray, Keith S.; Cashion, John D.; Chemical Science 2 (2011) 540–; doi:10.1039/c0sc00523a

data_1515517
_publ_section_title
;
 Unprecedented encapsulation of a [FeIIICl4]&#x2212; anion in a cationic
 [FeII4L6]8+ tetrahedral cage derived from
 5,5&#x2032;&#x2032;&#x2032;-dimethyl-2,2&#x2032;:5&#x2032;,5&#x2032;&#x2032;:2&#x2032;&#x2032;,2&#x2032;&#x2032;&#x2032;-quaterpyridine
;
_journal_issue                   3
_journal_name_full               'Chemical Science'
_journal_page_first              540
_journal_paper_doi               10.1039/c0sc00523a
_journal_volume                  2
_journal_year                    2011
_chemical_formula_moiety         'C47 H49 Cl10.667 Fe4 N9 O4'
_chemical_formula_sum            'C47 H49 Cl10.667 Fe4 N9 O4'
_chemical_formula_weight         1405.49
_chemical_name_systematic
;
?
;
_space_group_IT_number           196
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      196
_symmetry_space_group_name_Hall  'F 2 2 3'
_symmetry_space_group_name_H-M   'F 2 3'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   29.6690(3)
_cell_length_b                   29.6690(3)
_cell_length_c                   29.6690(3)
_cell_measurement_reflns_used    9808
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      33.039
_cell_measurement_theta_min      2.255
_cell_volume                     26116.1(5)
_computing_cell_refinement       'SAINT (Bruker-Nonius, 2003)'
_computing_data_collection       'APEX (Bruker-Nonius, 2003)'
_computing_data_reduction
'SAINT (Bruker-Nonius, 2003), XPREP (Bruker-Nonius, 2003)'
_computing_molecular_graphics
;ORTEP-3 (Farrugia, 1997)
WINGX-32 (Farrugia, 1999)
POV-Ray 3.5 (Cason, 2002)
WebLab ViewerPro 3.7 (Molecular Simulations, 2000)
;
_computing_publication_material  'enCIFer 1.1 (CCDC, 2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare, et. al. 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  APEXII-FR591
_diffrn_measurement_method       \w+\f
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_sigmaI/netI    0.0133
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            107440
_diffrn_reflns_theta_full        33.07
_diffrn_reflns_theta_max         33.07
_diffrn_reflns_theta_min         2.75
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.014
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6636
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2007)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.072
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             8536
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.190
_refine_diff_density_max         0.961
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.112
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.492(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.187
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         8252
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.186
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0482
_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^)+(0.0921P)^2^+21.0217P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1299
_refine_ls_wR_factor_ref         0.1456
_reflns_number_gt                7472
_reflns_number_total             8252
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0sc00523a.txt
_cod_data_source_block           lj282sad
_cod_depositor_comments
;
The following automatic conversions were performed:
data name '_symmetry_intl_tables_number' replaced with
'_symmetry_Int_Tables_number' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 4998 2017-03-02 13:24:31Z antanas 
;
_cod_original_sg_symbol_Hall     F223
_cod_original_sg_symbol_H-M      F23
_cod_database_code               1515517