#------------------------------------------------------------------------------
#$Date: 2018-08-22 02:44:14 +0300 (Wed, 22 Aug 2018) $
#$Revision: 210048 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/33/86/4338664.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4338664
loop_
_publ_author_name
'Ma, Shengqian'
'Yuan, Daqiang'
'Chang, Jong-San'
'Zhou, Hong-Cai'
_publ_section_title
;
 Investigation of Gas Adsorption Performances and H2 Affinities of Porous
 Metal-Organic Frameworks with Different Entatic Metal Centers
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   12
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5398
_journal_page_last               5402
_journal_paper_doi               10.1021/ic900475q
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'Fe4 O (C24 H12 N3 O6)8/3'
_chemical_formula_sum            'C64 H32 Fe4 N8 O17'
_chemical_formula_weight         1408.38
_chemical_melting_point          ?
_chemical_name_common            'PCN-9 (Fe)'
_space_group_IT_number           229
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 4 2 3'
_symmetry_space_group_name_H-M   'I m -3 m'
_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            6
_cell_length_a                   25.474(3)
_cell_length_b                   25.474(3)
_cell_length_c                   25.474(3)
_cell_measurement_reflns_used    3312
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      20.24
_cell_measurement_theta_min      2.31
_cell_volume                     16531(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Smart CCD'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0274
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       2
_diffrn_reflns_number            1382
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    0.560
_exptl_absorpt_correction_T_max  0.9566
_exptl_absorpt_correction_T_min  0.9410
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    0.849
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4272
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.973
_refine_diff_density_min         -2.046
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     66
_refine_ls_number_reflns         1382
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.1475
_refine_ls_R_factor_gt           0.1315
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+45.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3338
_refine_ls_wR_factor_ref         0.3460
_reflns_number_gt                908
_reflns_number_total             1382
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900475q_si_002.cif
_cod_data_source_block           Fe
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

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

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      Im-3m
_cod_database_code               4338664
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x, -z, y'
'x, -y, -z'
'x, z, -y'
'z, y, -x'
'-x, y, -z'
'-z, y, x'
'z, x, y'
'y, z, x'
'-y, -z, x'
'z, -x, -y'
'-y, z, -x'
'-z, -x, y'
'-z, x, -y'
'y, -z, -x'
'y, x, -z'
'-y, -x, -z'
'-x, z, y'
'-x, -z, -y'
'z, -y, x'
'-z, -y, -x'
'x+1/2, y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'x+1/2, -z+1/2, y+1/2'
'x+1/2, -y+1/2, -z+1/2'
'x+1/2, z+1/2, -y+1/2'
'z+1/2, y+1/2, -x+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-z+1/2, y+1/2, x+1/2'
'z+1/2, x+1/2, y+1/2'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, -z+1/2, x+1/2'
'z+1/2, -x+1/2, -y+1/2'
'-y+1/2, z+1/2, -x+1/2'
'-z+1/2, -x+1/2, y+1/2'
'-z+1/2, x+1/2, -y+1/2'
'y+1/2, -z+1/2, -x+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'-x+1/2, z+1/2, y+1/2'
'-x+1/2, -z+1/2, -y+1/2'
'z+1/2, -y+1/2, x+1/2'
'-z+1/2, -y+1/2, -x+1/2'
'-x, -y, -z'
'y, -x, -z'
'x, y, -z'
'-y, x, -z'
'-x, z, -y'
'-x, y, z'
'-x, -z, y'
'-z, -y, x'
'x, -y, z'
'z, -y, -x'
'-z, -x, -y'
'-y, -z, -x'
'y, z, -x'
'-z, x, y'
'y, -z, x'
'z, x, -y'
'z, -x, y'
'-y, z, x'
'-y, -x, z'
'y, x, z'
'x, -z, -y'
'x, z, y'
'-z, y, -x'
'z, y, x'
'-x+1/2, -y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'-x+1/2, z+1/2, -y+1/2'
'-x+1/2, y+1/2, z+1/2'
'-x+1/2, -z+1/2, y+1/2'
'-z+1/2, -y+1/2, x+1/2'
'x+1/2, -y+1/2, z+1/2'
'z+1/2, -y+1/2, -x+1/2'
'-z+1/2, -x+1/2, -y+1/2'
'-y+1/2, -z+1/2, -x+1/2'
'y+1/2, z+1/2, -x+1/2'
'-z+1/2, x+1/2, y+1/2'
'y+1/2, -z+1/2, x+1/2'
'z+1/2, x+1/2, -y+1/2'
'z+1/2, -x+1/2, y+1/2'
'-y+1/2, z+1/2, x+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'
'x+1/2, -z+1/2, -y+1/2'
'x+1/2, z+1/2, y+1/2'
'-z+1/2, y+1/2, -x+1/2'
'z+1/2, y+1/2, x+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Fe1 Fe 0.0000 0.09078(11) 0.5000 0.0891(10) Uani 1 4 d SU
O1 O 0.0526(3) 0.1209(4) 0.4518(3) 0.179(4) Uani 1 1 d U
O2 O 0.0000 0.0000 0.5000 0.114(3) Uani 1 16 d SU
N1 N 0.2326(3) 0.1639(3) 0.2326(3) 0.102(3) Uani 1 2 d SDU
C1 C 0.0963(4) 0.0963(4) 0.4270(8) 0.200(10) Uani 1 2 d SDU
C2 C 0.1178(3) 0.1178(3) 0.3851(4) 0.108(3) Uani 1 2 d SDU
C3 C 0.0976(4) 0.1647(4) 0.3647(4) 0.191(7) Uani 1 1 d DU
H3 H 0.0673 0.1803 0.3799 0.34(10) Uiso 1 1 calc R
C4 C 0.1223(3) 0.1883(4) 0.3220(3) 0.140(4) Uani 1 1 d DU
H4 H 0.1091 0.2207 0.3092 0.48(18) Uiso 1 1 calc R
C5 C 0.16581(18) 0.16581(18) 0.2975(3) 0.095(3) Uani 1 2 d SDU
C6 C 0.1892(2) 0.1892(2) 0.2537(3) 0.079(3) Uani 1 2 d SDU
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Fe1 0.0440(10) 0.164(2) 0.0592(12) 0.000 0.000 0.000
O1 0.095(4) 0.269(8) 0.174(6) 0.154(6) 0.045(4) 0.024(4)
O2 0.161(5) 0.161(5) 0.020(7) 0.000 0.000 0.000
N1 0.115(5) 0.077(5) 0.115(5) 0.054(4) 0.065(5) 0.054(4)
C1 0.162(7) 0.162(7) 0.28(2) 0.130(11) 0.130(11) -0.016(8)
C2 0.124(5) 0.124(5) 0.075(6) 0.013(3) 0.013(3) -0.033(6)
C3 0.154(9) 0.267(15) 0.151(9) 0.131(10) 0.101(8) 0.070(9)
C4 0.103(6) 0.216(11) 0.100(6) 0.085(7) 0.057(5) 0.043(6)
C5 0.090(4) 0.090(4) 0.105(7) 0.045(4) 0.045(4) -0.011(5)
C6 0.067(3) 0.067(3) 0.102(6) 0.044(4) 0.044(4) 0.018(4)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Fe1 O1 134.2(6) 51_556 54
O1 Fe1 O1 85.6(4) 51_556 9_556
O1 Fe1 O1 77.0(6) 54 9_556
O1 Fe1 O1 77.0(6) 51_556 .
O1 Fe1 O1 85.6(4) 54 .
O1 Fe1 O1 134.2(6) 9_556 .
O1 Fe1 O2 112.9(3) 51_556 .
O1 Fe1 O2 112.9(3) 54 .
O1 Fe1 O2 112.9(3) 9_556 .
O1 Fe1 O2 112.9(3) . .
C1 O1 Fe1 129.5(6) . .
Fe1 O2 Fe1 180.0 50_556 2
Fe1 O2 Fe1 90.0 50_556 49_556
Fe1 O2 Fe1 90.0 2 49_556
Fe1 O2 Fe1 90.0 50_556 .
Fe1 O2 Fe1 90.0 2 .
Fe1 O2 Fe1 180.0 49_556 .
C6 N1 C6 113.7(6) 11 .
C2 C1 O1 120.0(10) . .
O1 C1 O1 119.3(10) . 68
C1 C2 C3 120.1(5) . 68
C1 C2 C3 120.1(5) . .
C3 C2 C3 119.3(10) 68 .
C4 C3 C2 119.4(8) . .
C4 C3 H3 120.3 . .
C2 C3 H3 120.3 . .
C3 C4 C5 122.1(7) . .
C3 C4 H4 118.9 . .
C5 C4 H4 118.9 . .
C4 C5 C4 116.8(7) . 68
C4 C5 C6 121.4(4) . .
C4 C5 C6 121.4(4) 68 .
N1 C6 N1 126.1(6) . 12
N1 C6 C5 116.8(3) . .
N1 C6 C5 116.8(3) 12 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O1 1.973(6) .
Fe1 O2 2.313(3) .
O1 C1 1.425(11) .
N1 C6 1.388(9) .
C1 C2 1.319(16) .
C1 O1 1.425(11) 68
C2 C3 1.401(13) .
C3 C4 1.393(13) .
C3 H3 0.9500 .
C4 C5 1.395(5) .
C4 H4 0.9500 .
C5 C4 1.395(5) 68
C5 C6 1.399(5) .
