#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:01:29 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180119 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/17/7101741.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_7101741
loop_
_publ_author_name
'Jia, Junhua'
'Lin, Xiang'
'Wilson, Claire'
'Blake, Alexander J'
'Champness, Neil R'
'Hubberstey, Peter'
'Walker, Gavin'
'Cussen, Edmund J'
'Schröder, Martin'
_publ_section_title
;
 Twelve-connected porous metal-organic frameworks with high H(2)
 adsorption.
;
_journal_issue                   8
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              840
_journal_page_last               842
_journal_paper_doi               10.1039/b614254k
_journal_year                    2007
_chemical_formula_moiety         'C57 H33 Fe3 N3 O13,4(C3H7NO)'
_chemical_formula_sum            'C69 H61 Fe3 N7 O17'
_chemical_formula_weight         1427.80
_chemical_name_systematic
;
?
;
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_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                120.00
_cell_formula_units_Z            6
_cell_length_a                   19.2442(14)
_cell_length_b                   19.2442(14)
_cell_length_c                   45.613(7)
_cell_measurement_reflns_used    2727
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      21.63
_cell_measurement_theta_min      2.43
_cell_volume                     14629(2)
_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      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  'silicon (111)'
_diffrn_radiation_source         'Daresbury Laboratory Station 9.8'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6906
_diffrn_reflns_av_R_equivalents  0.1099
_diffrn_reflns_av_sigmaI/netI    0.0708
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            28211
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    0.493
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.339
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS version 2.10; Bruker, 2003)'
_exptl_crystal_colour            RED
_exptl_crystal_density_diffrn    0.982
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             4476
_exptl_crystal_size_max          0.033
_exptl_crystal_size_mid          0.029
_exptl_crystal_size_min          0.024
_refine_diff_density_max         0.403
_refine_diff_density_min         -0.667
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     111
_refine_ls_number_reflns         3333
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0928
_refine_ls_R_factor_gt           0.0623
_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)+(0.1043P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1668
_refine_ls_wR_factor_ref         0.1772
_reflns_number_gt                2246
_reflns_number_total             3333
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            b614254k.txt
_cod_data_source_block           Compound_2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      R-3c
_cod_database_code               7101741
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe 0.56783(3) 0.3333 0.0833 0.0307(2) Uani 1 2 d S . .
N1 N 0.4529(2) 0.3333 0.0833 0.0370(9) Uani 1 2 d S . .
C1 C 0.4344(2) 0.3688(2) 0.06189(7) 0.0438(9) Uani 1 1 d . A .
H1A H 0.4723 0.3946 0.0466 0.053 Uiso 1 1 calc R . .
C2 C 0.3623(2) 0.3700(3) 0.06076(9) 0.0576(11) Uani 1 1 d . . .
C3 C 0.3079(3) 0.3333 0.0833 0.0640(18) Uani 1 2 d S . .
H3A H 0.2586 0.3333 0.0833 0.077 Uiso 1 2 calc SR . .
C10 C 0.32804(19) 0.5303(2) -0.04061(7) 0.0359(8) Uani 1 1 d . . .
O2 O 0.39255(13) 0.57218(14) -0.05459(5) 0.0406(6) Uani 1 1 d . . .
O1 O 0.26053(14) 0.52102(14) -0.04746(5) 0.0403(6) Uani 1 1 d . . .
C4 C 0.3519(3) 0.4196(3) 0.03771(12) 0.0379(13) Uiso 0.70 1 d PD A 1
C5 C 0.4164(3) 0.4892(3) 0.02710(10) 0.0438(12) Uiso 0.70 1 d PD A 1
H5A H 0.4667 0.5118 0.0369 0.053 Uiso 0.70 1 calc PR A 1
C6 C 0.4087(3) 0.5263(3) 0.00236(10) 0.0440(12) Uiso 0.70 1 d PD A 1
H6A H 0.4541 0.5732 -0.0050 0.053 Uiso 0.70 1 calc PR A 1
C7 C 0.3357(3) 0.4958(3) -0.01172(12) 0.0341(14) Uiso 0.70 1 d PD A 1
C8 C 0.2690(3) 0.4259(3) -0.00109(12) 0.0476(13) Uiso 0.70 1 d PD A 1
H8A H 0.2188 0.4045 -0.0108 0.057 Uiso 0.70 1 calc PR A 1
C9 C 0.2765(4) 0.3880(4) 0.02363(12) 0.0528(15) Uiso 0.70 1 d PD A 1
H9A H 0.2312 0.3412 0.0311 0.063 Uiso 0.70 1 calc PR A 1
C4' C 0.3448(5) 0.3936(6) 0.03095(19) 0.019(2) Uiso 0.30 1 d PD A 2
C5' C 0.3890(7) 0.4082(7) 0.00510(19) 0.046(3) Uiso 0.30 1 d PD A 2
H5'A H 0.4260 0.3893 0.0040 0.055 Uiso 0.30 1 calc PR A 2
C6' C 0.3826(6) 0.4483(6) -0.0189(2) 0.042(3) Uiso 0.30 1 d PD A 2
H6'A H 0.4145 0.4569 -0.0359 0.050 Uiso 0.30 1 calc PR A 2
C7' C 0.3285(6) 0.4756(7) -0.0176(2) 0.018(2) Uiso 0.30 1 d PD A 2
C8' C 0.2831(6) 0.4617(6) 0.00755(17) 0.028(2) Uiso 0.30 1 d PD A 2
H8'A H 0.2454 0.4799 0.0082 0.034 Uiso 0.30 1 calc PR A 2
C9' C 0.2906(7) 0.4224(7) 0.0317(2) 0.033(2) Uiso 0.30 1 d PD A 2
H9'A H 0.2591 0.4149 0.0487 0.040 Uiso 0.30 1 calc PR A 2
O1H O 0.6667 0.3333 0.0833 0.0335(12) Uani 1 6 d S . .
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
O1H Fe O1 95.60(7) . 36
O1H Fe O1 95.60(7) . 20
O1 Fe O1 168.79(13) 36 20
O1H Fe O2 94.09(6) . 35_545
O1 Fe O2 86.42(10) 36 35_545
O1 Fe O2 92.78(10) 20 35_545
O1H Fe O2 94.10(6) . 19_665
O1 Fe O2 92.79(10) 36 19_665
O1 Fe O2 86.41(10) 20 19_665
O2 Fe O2 171.81(13) 35_545 19_665
O1H Fe N1 180.0 . .
O1 Fe N1 84.40(7) 36 .
O1 Fe N1 84.40(7) 20 .
O2 Fe N1 85.91(6) 35_545 .
O2 Fe N1 85.90(6) 19_665 .
C1 N1 C1 117.3(4) 17_554 .
C1 N1 Fe 121.4(2) 17_554 .
C1 N1 Fe 121.4(2) . .
N1 C1 C2 123.6(3) . .
C3 C2 C1 117.9(4) . .
C3 C2 C4 122.5(4) . .
C1 C2 C4 119.0(3) . .
C3 C2 C4' 126.3(5) . .
C1 C2 C4' 114.0(4) . .
C2 C3 C2 119.8(5) 17_554 .
O1 C10 O2 125.5(3) . .
O1 C10 C7' 116.4(4) . .
O2 C10 C7' 117.0(4) . .
O1 C10 C7 118.2(3) . .
O2 C10 C7 116.0(3) . .
C10 O2 Fe 134.2(2) . 19_665
C10 O1 Fe 126.7(2) . 21
C5 C4 C9 119.3(5) . .
C5 C4 C2 121.4(4) . .
C9 C4 C2 118.7(4) . .
C4 C5 C6 120.6(5) . .
C7 C6 C5 120.6(5) . .
C6 C7 C8 119.7(5) . .
C6 C7 C10 121.3(4) . .
C8 C7 C10 118.6(4) . .
C9 C8 C7 120.0(5) . .
C8 C9 C4 119.7(5) . .
C5' C4' C9' 115.9(8) . .
C5' C4' C2 127.5(8) . .
C9' C4' C2 114.6(7) . .
C6' C5' C4' 124.5(10) . .
C7' C6' C5' 118.2(9) . .
C6' C7' C8' 119.2(9) . .
C6' C7' C10 120.6(7) . .
C8' C7' C10 119.5(7) . .
C9' C8' C7' 122.3(9) . .
C8' C9' C4' 119.9(9) . .
Fe O1H Fe 120.0 2_655 3_665
Fe O1H Fe 120.0 2_655 .
Fe O1H Fe 120.0 3_665 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe O1H 1.9020(7) .
Fe O1 2.047(2) 36
Fe O1 2.047(2) 20
Fe O2 2.054(2) 35_545
Fe O2 2.054(2) 19_665
Fe N1 2.212(4) .
N1 C1 1.338(4) 17_554
N1 C1 1.338(4) .
C1 C2 1.400(5) .
C2 C3 1.384(5) .
C2 C4 1.500(6) .
C2 C4' 1.524(9) .
C3 C2 1.384(5) 17_554
C10 O1 1.259(4) .
C10 O2 1.263(4) .
C10 C7' 1.492(9) .
C10 C7 1.516(6) .
O2 Fe 2.054(2) 19_665
O1 Fe 2.047(2) 21
C4 C5 1.381(5) .
C4 C9 1.417(8) .
C5 C6 1.382(5) .
C6 C7 1.381(5) .
C7 C8 1.401(5) .
C8 C9 1.388(5) .
C4' C5' 1.398(7) .
C4' C9' 1.405(14) .
C5' C6' 1.380(7) .
C6' C7' 1.380(7) .
C7' C8' 1.384(7) .
C8' C9' 1.382(7) .
O1H Fe 1.9020(7) 2_655
O1H Fe 1.9020(7) 3_665
