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_1515518
_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
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_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
'C132 H108 Fe4 N24, Fe Cl4, 6(P F6), 12(H2 O)'
_chemical_formula_sum            'C132 H132 Cl4 F36 Fe5 N24 O12 P6'
_chemical_formula_weight         3537.49
_chemical_name_systematic
;
?
;
_space_group_IT_number           218
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      218
_symmetry_space_group_name_Hall  'P -4n 2 3'
_symmetry_space_group_name_H-M   'P -4 3 n'
_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            2
_cell_length_a                   21.7946(6)
_cell_length_b                   21.7946(6)
_cell_length_c                   21.7946(6)
_cell_measurement_reflns_used    13879
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.292
_cell_measurement_theta_min      2.289
_cell_volume                     10352.5(5)
_computing_cell_refinement       'SAINT (Bruker, 1995)'
_computing_data_collection       'SMART (Bruker, 1995)'
_computing_data_reduction        'SAINT and XPREP (Bruker, 1995)'
_computing_molecular_graphics
;ORTEP-3 (Farrugia, 1997)
WINGX-32 (Farrugia, 1999)
;
_computing_publication_material  'enCIFer 1.0 (CCDC, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0980
_diffrn_reflns_av_sigmaI/netI    0.0589
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            95183
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         2.29
_diffrn_standards_decay_%        0.11
_diffrn_standards_number         279
_exptl_absorpt_coefficient_mu    0.520
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.825404
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.135
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       multi-faced
_exptl_crystal_F_000             3600
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.929
_refine_diff_density_min         -0.674
_refine_diff_density_rms         0.119
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     171
_refine_ls_number_reflns         4262
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.0982
_refine_ls_R_factor_gt           0.0598
_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^)+(0.1175P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1636
_refine_ls_wR_factor_ref         0.1783
_reflns_number_gt                2740
_reflns_number_total             4262
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0sc00523a.txt
_cod_data_source_block           ncent
_cod_depositor_comments
;
The following automatic conversions were performed:
data name '_symmetry_international_tables_no' 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_H-M      P-43n
_cod_database_code               1515518