#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:30:38 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178785 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/39/4103958.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_4103958
loop_
_publ_author_name
'Farid Nouar'
'Juergen Eckert'
'Jarrod F. Eubank'
'Paul Forster'
'Mohamed Eddaoudi'
_publ_section_title
;
 Zeolite-likeMetal-Organic Frameworks (ZMOFs) as Hydrogen Storage
 Platform: Lithium and Magnesium Ion-Exchange and H2-(rho-ZMOF)
 Interaction Studies
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2864
_journal_page_last               2870
_journal_paper_doi               10.1021/ja807229a
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C20 H16 In2 Mg N8 O22'
_chemical_formula_weight         974.36
_chemical_name_systematic
; 
 ? 
;
_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            24
_cell_length_a                   30.9840(2)
_cell_length_b                   30.9840(2)
_cell_length_c                   30.9840(2)
_cell_measurement_temperature    296(2)
_cell_volume                     29744.9(3)
_computing_cell_refinement       APEXII
_computing_data_collection       APEXII
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Synchrotron (Advanced Light Source)'
_diffrn_radiation_type           'Synchrotron x-ray'
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.0634
_diffrn_reflns_av_sigmaI/netI    0.0217
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            107309
_diffrn_reflns_theta_full        31.10
_diffrn_reflns_theta_max         31.10
_diffrn_reflns_theta_min         4.54
_exptl_absorpt_coefficient_mu    1.012
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             11472
_exptl_crystal_size_max          120
_exptl_crystal_size_mid          120
_exptl_crystal_size_min          120
_refine_diff_density_max         0.834
_refine_diff_density_min         -1.200
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         3482
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0543
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1327P)²+15.3799P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1846
_refine_ls_wR_factor_ref         0.1944
_reflns_number_gt                2869
_reflns_number_total             3482
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja807229a_si_002.cif
_cod_data_source_block           mgrou_0m
_cod_database_code               4103958
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1/2, -x+1/2, -y+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, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x+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'
'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'
'-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'
'-z+1/2, y+1/2, x+1/2'
'-z+1/2, -y+1/2, -x+1/2'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'-z+1/2, -x+1/2, -y+1/2'
'-z+1/2, x+1/2, y+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, -z+1/2, x+1/2'
'-y+1/2, z+1/2, x+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'
'-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'
'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'
'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
In1 In 0.104396(8) 0.395604(8) 0.2500 0.0619(2) Uani 1 2 d S
N1 N 0.15239(10) 0.37804(9) 0.20259(10) 0.0649(7) Uani 1 1 d .
C1 C 0.18692(13) 0.39721(15) 0.18692(13) 0.0615(11) Uani 1 2 d S
H1 H 0.1990 0.4218 0.1990 0.074 Uiso 1 2 calc SR
C2 C 0.14508(12) 0.34317(12) 0.17605(13) 0.0669(8) Uani 1 1 d .
C3 C 0.10766(14) 0.31515(15) 0.18482(15) 0.0774(11) Uani 1 1 d .
O1 O 0.08258(9) 0.32539(9) 0.21453(9) 0.0737(7) Uani 1 1 d .
O2 O 0.10230(12) 0.28211(12) 0.16034(13) 0.1069(13) Uani 1 1 d .
N2 N 0.10498(9) 0.46446(10) 0.23328(9) 0.0609(7) Uani 1 1 d .
C5 C 0.08593(11) 0.47789(11) 0.19586(10) 0.0597(7) Uani 1 1 d .
O3 O 0.06846(10) 0.40778(10) 0.17593(9) 0.0725(7) Uani 1 1 d .
O4 O 0.05273(12) 0.45980(11) 0.12966(10) 0.0883(9) Uani 1 1 d .
C6 C 0.06810(13) 0.44607(13) 0.16549(11) 0.0683(9) Uani 1 1 d .
C4 C 0.11543(19) 0.5000 0.25472(16) 0.0633(11) Uani 1 2 d S
H4 H 0.1286 0.5000 0.2817 0.076 Uiso 1 2 calc SR
Mg1 Mg 0.21542(19) 0.0000 0.21542(19) 0.174(2) Uani 1 4 d S
O101 O 0.2158(3) 0.0611(5) 0.2158(3) 0.245(6) Uani 1 2 d S
O102 O 0.2765(5) 0.0000 0.2090(7) 0.336(11) Uani 1 2 d S
O103 O 0.1443(9) 0.0000 0.2102(9) 0.428(12) Uani 1 2 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'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 '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
N1 In1 N1 96.63(17) 38 .
N1 In1 N2 94.52(11) 38 38
N1 In1 N2 145.83(11) . 38
N1 In1 N2 145.83(11) 38 .
N1 In1 N2 94.52(11) . .
N2 In1 N2 94.11(15) 38 .
N1 In1 O1 76.74(11) 38 .
N1 In1 O1 70.84(10) . .
N2 In1 O1 80.54(10) 38 .
N2 In1 O1 137.35(10) . .
N1 In1 O1 70.84(10) 38 38
N1 In1 O1 76.74(11) . 38
N2 In1 O1 137.35(10) 38 38
N2 In1 O1 80.54(10) . 38
O1 In1 O1 130.44(14) . 38
N1 In1 O3 74.27(11) 38 38
N1 In1 O3 144.57(11) . 38
N2 In1 O3 69.60(10) 38 38
N2 In1 O3 77.97(10) . 38
O1 In1 O3 135.97(9) . 38
O1 In1 O3 67.89(9) 38 38
N1 In1 O3 144.57(11) 38 .
N1 In1 O3 74.27(11) . .
N2 In1 O3 77.97(10) 38 .
N2 In1 O3 69.60(10) . .
O1 In1 O3 67.89(9) . .
O1 In1 O3 135.97(9) 38 .
O3 In1 O3 131.74(13) 38 .
C1 N1 C2 105.5(3) . .
C1 N1 In1 134.2(3) . .
C2 N1 In1 119.4(2) . .
N1 C1 N1 113.3(4) . 72
C2 C2 N1 107.82(19) 72 .
C2 C2 C3 133.4(2) 72 .
N1 C2 C3 118.8(3) . .
O1 C3 O2 124.0(4) . .
O1 C3 C2 118.5(4) . .
O2 C3 C2 117.5(4) . .
C3 O1 In1 111.9(2) . .
C4 N2 C5 106.1(3) . .
C4 N2 In1 133.7(3) . .
C5 N2 In1 119.5(2) . .
N2 C5 C5 107.7(2) . 51_565
N2 C5 C6 120.1(3) . .
C5 C5 C6 132.1(2) 51_565 .
C6 O3 In1 112.3(2) . .
O3 C6 O4 123.5(4) . .
O3 C6 C5 118.4(3) . .
O4 C6 C5 118.1(4) . .
N2 C4 N2 112.3(4) . 51_565
O101 Mg1 O101 178.9(11) 51 .
O101 Mg1 O102 89.7(3) 51 22
O101 Mg1 O102 89.7(3) . 22
O101 Mg1 O102 89.7(3) 51 .
O101 Mg1 O102 89.7(3) . .
O102 Mg1 O102 102.0(15) 22 .
O101 Mg1 O103 90.4(4) 51 .
O101 Mg1 O103 90.4(4) . .
O102 Mg1 O103 88.2(9) 22 .
O102 Mg1 O103 169.8(11) . .
O101 Mg1 O103 90.4(4) 51 22
O101 Mg1 O103 90.4(4) . 22
O102 Mg1 O103 169.8(12) 22 22
O102 Mg1 O103 88.2(9) . 22
O103 Mg1 O103 81.7(15) . 22
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
In1 N1 2.160(3) 38
In1 N1 2.160(3) .
In1 N2 2.195(3) 38
In1 N2 2.195(3) .
In1 O1 2.529(3) .
In1 O1 2.529(3) 38
In1 O3 2.578(3) 38
In1 O3 2.578(3) .
N1 C1 1.316(4) .
N1 C2 1.376(5) .
C1 N1 1.316(4) 72
C2 C2 1.357(7) 72
C2 C3 1.474(5) .
C3 O1 1.246(5) .
C3 O2 1.285(5) .
N2 C4 1.326(4) .
N2 C5 1.366(4) .
C5 C5 1.370(7) 51_565
C5 C6 1.471(5) .
O3 C6 1.230(5) .
O4 C6 1.281(5) .
C4 N2 1.326(4) 51_565
Mg1 O101 1.893(16) 51
Mg1 O101 1.893(16) .
Mg1 O102 1.903(14) 22
Mg1 O102 1.903(14) .
Mg1 O103 2.21(3) .
Mg1 O103 2.21(3) 22
