Self-Assembly of Two Chiral Supramolecules with Three-Dimensional Porous Host Frameworks: (Delta){[Fe(II)(phen)(3)][Fe(III)Na(C(2)O(4))(3)]}(n)() and Its Enantiomer.
Li, Pei-zhou; Lu, Xiao-ming; Liu, Bo; Wang, Shuo; Wang, Xiao-jun; Inorganic chemistry 46 (2007) 5823–5825; doi:10.1021/ic070214i

data_4339087
_publ_section_title
;
 Self-Assembly of Two Chiral Supramolecules with Three-Dimensional Porous
 Host Frameworks: (Delta){[Fe(II)(phen)(3)][Fe(III)Na(C(2)O(4))(3)]}(n)()
 and Its Enantiomer.
;
_journal_issue                   15
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5823
_journal_page_last               5825
_journal_paper_doi               10.1021/ic070214i
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C42 H24 Fe2 N6 Na O12'
_chemical_formula_weight         939.36
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           198
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P 21 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            4
_cell_length_a                   16.115(2)
_cell_length_b                   16.115(2)
_cell_length_c                   16.115(2)
_cell_measurement_reflns_used    559
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      20.10
_cell_measurement_theta_min      2.53
_cell_volume                     4185.0(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0482
_diffrn_reflns_av_sigmaI/netI    0.1257
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       1
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            4883
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.53
_exptl_absorpt_coefficient_mu    0.774
_exptl_absorpt_correction_T_max  0.781
_exptl_absorpt_correction_T_min  0.730
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1908
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.32
_refine_diff_density_max         1.112
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.140
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3105
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.1203
_refine_ls_R_factor_gt           0.0699
_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^)+(0.1044P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1813
_refine_ls_wR_factor_ref         0.2143
_reflns_number_gt                1889
_reflns_number_total             3105
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic070214isi20070204_042149.cif
_cod_data_source_block           061108b_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according
to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

2021-12-16
Z value fixed to be consistent with given formula
                 miguel
;
_cod_original_formula_units_Z            2
_cod_original_cell_volume        4185.3(10)
_cod_original_sg_symbol_H-M      P2(1)3
_cod_database_code               4339087