Structure and Small Molecule Binding of a Tetranuclear Iron(II) Resorc[4]arene-Based Cage Complex
O. Danny Fox; N. Kent Dalley; Roger G. Harrison; Inorganic Chemistry 38 (1999) 5860–5863; doi:10.1021/ic990834m

data_4322525
_publ_section_title
;
 Structure and Small Molecule Binding of a Tetranuclear Iron(II)
 Resorc[4]arene-Based Cage Complex
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5860
_journal_page_last               5863
_journal_paper_doi               10.1021/ic990834m
_journal_volume                  38
_journal_year                    1999
_chemical_formula_structural     SR4[FE4(C112H104N8O48).6H2O].50H2O
_chemical_formula_sum            'C28 H54 Fe N2 O26 Sr'
_chemical_formula_weight         978.20
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           88
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_cell_angle_gamma                90.00
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_cell_length_a                   19.8952(11)
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_cell_length_c                   54.545(7)
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_cell_measurement_temperature    293(2)
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_cell_measurement_theta_min      6.4
_cell_volume                     21590(3)
_computing_cell_refinement       SAME
_computing_data_collection       'BRUKER SOFTWARE '
_computing_data_reduction        SAME
_computing_molecular_graphics    SAME
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'BRUKER P4 '
_diffrn_measurement_method       'THETA 2-THETA SCANS'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_refine_ls_hydrogen_treatment    RIDING
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_refine_ls_R_factor_obs          0.0953
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_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1538P)^2^+115.6365P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3541
_refine_ls_wR_factor_obs         0.2399
_reflns_number_observed          2588
_reflns_number_total             5675
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic990834m_1.cif
_cod_data_source_block           CompoundSr4_1.6H2O
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to the
built-in table from CIF Core dictionary named 'cif_core.dic' version
2.4.1 from 2010-06-29 (69 times).

'_geom_bond_publ_flag' value 'N'
changed to 'n' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (15
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to the built-in table from CIF Core dictionary named 'cif_core.dic'
version 2.4.1 from 2010-06-29 (83 times).

'_geom_angle_publ_flag'
value 'N' changed to 'n' according to the built-in table from CIF
Core dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29
(152 times).

Automatic conversion script
Id: cif_fix_values 1673 2011-04-08 12:14:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1538P)^2^+115.6365P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1538P)^2^+115.6365P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        21590.0(31)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               4322525