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_4322526
_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_sum            'C112 H188.43 Br Fe4.6 N8 O90.2 Sr3.4'
_chemical_formula_weight         3725.06
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.822(4)
_cell_length_b                   19.822(4)
_cell_length_c                   54.339(20)
_cell_measurement_reflns_used    27
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      10.7
_cell_measurement_theta_min      5.4
_cell_volume                     21350(10)
_computing_cell_refinement       same
_computing_data_collection       'Bruker software '
_computing_data_reduction        same
_computing_molecular_graphics    same
_computing_publication_material  same
_computing_structure_refinement  same
_computing_structure_solution    'SHELXTL PC vers 5.03 (Sheldrick, 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Bruker P4 '
_diffrn_measurement_method       'theta-2theta var. rate scans '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0742
_diffrn_reflns_av_sigmaI/netI    0.1680
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            5424
_diffrn_reflns_theta_max         20.02
_diffrn_reflns_theta_min         2.33
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.413
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_description       'diamond shape '
_exptl_crystal_F_000             7687
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.771
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.040
_refine_ls_goodness_of_fit_obs   1.199
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         4884
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.190
_refine_ls_restrained_S_obs      1.199
_refine_ls_R_factor_all          0.2145
_refine_ls_R_factor_obs          0.1011
_refine_ls_shift/esd_max         0.007
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1747P)^2^+46.5703P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3705
_refine_ls_wR_factor_obs         0.2487
_reflns_number_observed          2273
_reflns_number_total             4910
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic990834m_2.cif
_cod_data_source_block           CompoundSr4_1.C6H5Br
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1747P)^2^+46.5703P] 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^)+(0.1747P)^2^+46.5703P] 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        21350.5(102)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_original_formula_sum        'C112 H188.43 Br Fe4.60 N8 O90.20 Sr3.40'
_cod_database_code               4322526