#------------------------------------------------------------------------------
#$Date: 2019-11-28 15:18:12 +0100 (jue 28 de nov de 2019) $
#$Revision: 244095 $
#$URL: svn://www.crystallography.net/cod/cif/7/23/82/7238239.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_7238239
loop_
_publ_author_name
'Volkringer, Christophe'
'Loiseau, Thierry'
'Devic, Thomas'
'Férey, Gérard'
'Popov, Dmitry'
'Burghammer, M.'
'Riekel, C.'
_publ_section_title
;
 A layered coordination polymer based on an azodibenzoate linker connected
 to aluminium (MIL-129)
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              3225
_journal_paper_doi               10.1039/c002214d
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety         '(Al3+), (OH), (C14 H8 O4 N2)'
_chemical_formula_sum            'C14 H9 Al N2 O5'
_chemical_formula_weight         312.21
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                83.21(2)
_cell_angle_beta                 78.45(4)
_cell_angle_gamma                84.25(3)
_cell_formula_units_Z            2
_cell_length_a                   6.581(5)
_cell_length_b                   7.653(5)
_cell_length_c                   12.830(10)
_cell_measurement_reflns_used    1384
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.12
_cell_measurement_theta_min      4.06
_cell_volume                     626.7(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.725
_diffrn_measured_fraction_theta_max 0.725
_diffrn_measurement_device_type  'goniometer setup for micro-crystallography'
_diffrn_measurement_method       'oscillation method'
_diffrn_radiation_monochromator  Si-111
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.96130
_diffrn_reflns_av_R_equivalents  0.0890
_diffrn_reflns_av_sigmaI/netI    0.1409
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2111
_diffrn_reflns_theta_full        31.12
_diffrn_reflns_theta_max         31.12
_diffrn_reflns_theta_min         4.06
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.190
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             318
_exptl_crystal_size_max          0.010
_exptl_crystal_size_mid          0.005
_exptl_crystal_size_min          0.001
_refine_diff_density_max         0.451
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.104
_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     202
_refine_ls_number_reflns         1181
_refine_ls_number_restraints     138
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0709
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1784
_refine_ls_wR_factor_ref         0.1891
_reflns_number_gt                962
_reflns_number_total             1181
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c002214d.txt
_cod_data_source_block           shelxl
_cod_database_code               7238239
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
C1 C 0.1758(8) 0.4951(6) 0.6873(4) 0.0153(13) Uani 1 1 d U
C2 C 0.1643(8) 0.5641(6) 0.7931(4) 0.0154(13) Uani 1 1 d U
C3 C -0.0204(8) 0.6376(6) 0.8489(4) 0.0163(13) Uani 1 1 d U
H3 H -0.1436 0.6341 0.8244 0.020 Uiso 1 1 calc R
C4 C -0.0227(9) 0.7160(6) 0.9406(5) 0.0206(13) Uani 1 1 d U
H4 H -0.1468 0.7674 0.9769 0.025 Uiso 1 1 calc R
C5 C 0.1605(8) 0.7183(6) 0.9790(4) 0.0167(13) Uani 1 1 d U
C6 C 0.3462(9) 0.6429(7) 0.9230(5) 0.0225(14) Uani 1 1 d U
H6 H 0.4696 0.6453 0.9476 0.027 Uiso 1 1 calc R
C7 C 0.3471(8) 0.5650(6) 0.8314(4) 0.0185(14) Uani 1 1 d U
H7 H 0.4707 0.5129 0.7950 0.022 Uiso 1 1 calc R
C8 C 0.3035(8) 0.8902(6) 1.1972(4) 0.0154(13) Uani 1 1 d U
C9 C 0.1195(8) 0.9351(6) 1.2668(4) 0.0179(13) Uani 1 1 d U
H9 H -0.0057 0.8989 1.2571 0.021 Uiso 1 1 calc R
C10 C 0.1221(8) 1.0320(6) 1.3489(5) 0.0187(13) Uani 1 1 d U
H10 H -0.0018 1.0632 1.3943 0.022 Uiso 1 1 calc R
C11 C 0.3104(8) 1.0856(6) 1.3660(4) 0.0158(13) Uani 1 1 d U
C12 C 0.4949(9) 1.0313(7) 1.3006(5) 0.0217(14) Uani 1 1 d U
H12 H 0.6209 1.0615 1.3129 0.026 Uiso 1 1 calc R
C13 C 0.4928(9) 0.9327(7) 1.2175(5) 0.0226(14) Uani 1 1 d U
H13 H 0.6172 0.8945 1.1750 0.027 Uiso 1 1 calc R
C14 C 0.3037(8) 0.2147(7) 0.4448(5) 0.0176(13) Uani 1 1 d U
Al1 Al 0.5000 0.5000 0.5000 0.0148(7) Uani 1 2 d SU
Al2 Al 0.0000 0.5000 0.5000 0.0150(7) Uani 1 2 d SU
N1 N 0.1456(7) 0.8021(5) 1.0737(4) 0.0223(12) Uani 1 1 d U
N2 N 0.3172(7) 0.8039(5) 1.1032(4) 0.0225(12) Uani 1 1 d U
O1 O 0.3521(5) 0.4349(4) 0.6398(3) 0.0162(9) Uani 1 1 d U
O2 O 0.4749(5) 0.2758(4) 0.4499(3) 0.0196(10) Uani 1 1 d U
O3 O 0.2560(5) 0.5921(4) 0.4576(3) 0.0163(10) Uani 1 1 d U
O4 O 0.1289(5) 0.2672(4) 0.4964(3) 0.0175(10) Uani 1 1 d U
O5 O 0.0110(5) 0.5080(4) 0.6491(3) 0.0188(10) Uani 1 1 d U
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'
Al Al 0.0645 0.0514 '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'
H H 0.0000 0.0000 '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 C1 O5 124.3(5) . .
O1 C1 C2 117.6(5) . .
O5 C1 C2 118.0(5) . .
C7 C2 C3 119.8(5) . .
C7 C2 C1 118.5(5) . .
C3 C2 C1 121.5(5) . .
C4 C3 C2 120.3(5) . .
C4 C3 H3 119.8 . .
C2 C3 H3 119.8 . .
C3 C4 C5 120.1(5) . .
C3 C4 H4 119.9 . .
C5 C4 H4 119.9 . .
C6 C5 C4 119.4(5) . .
C6 C5 N1 123.8(5) . .
C4 C5 N1 116.8(5) . .
C7 C6 C5 120.1(5) . .
C7 C6 H6 120.0 . .
C5 C6 H6 120.0 . .
C6 C7 C2 120.2(5) . .
C6 C7 H7 119.9 . .
C2 C7 H7 119.9 . .
C9 C8 C13 119.4(5) . .
C9 C8 N2 125.0(5) . .
C13 C8 N2 115.5(5) . .
C10 C9 C8 120.2(5) . .
C10 C9 H9 119.9 . .
C8 C9 H9 119.9 . .
C9 C10 C11 120.8(5) . .
C9 C10 H10 119.6 . .
C11 C10 H10 119.6 . .
C12 C11 C10 118.9(5) . .
C12 C11 C14 121.7(5) . 1_566
C10 C11 C14 119.0(5) . 1_566
C13 C12 C11 120.4(5) . .
C13 C12 H12 119.8 . .
C11 C12 H12 119.8 . .
C12 C13 C8 120.0(6) . .
C12 C13 H13 120.0 . .
C8 C13 H13 120.0 . .
O4 C14 O2 124.0(5) . .
O4 C14 C11 118.3(5) . 1_544
O2 C14 C11 117.5(5) . 1_544
O3 Al1 O3 179.999(1) . 2_666
O3 Al1 O1 90.67(15) . .
O3 Al1 O1 89.33(15) 2_666 .
O3 Al1 O1 89.33(15) . 2_666
O3 Al1 O1 90.67(15) 2_666 2_666
O1 Al1 O1 179.999(1) . 2_666
O3 Al1 O2 90.79(15) . .
O3 Al1 O2 89.20(15) 2_666 .
O1 Al1 O2 93.46(15) . .
O1 Al1 O2 86.54(15) 2_666 .
O3 Al1 O2 89.21(15) . 2_666
O3 Al1 O2 90.80(15) 2_666 2_666
O1 Al1 O2 86.54(15) . 2_666
O1 Al1 O2 93.46(15) 2_666 2_666
O2 Al1 O2 180.0(2) . 2_666
O3 Al2 O3 180.0 2_566 .
O3 Al2 O4 90.65(15) 2_566 2_566
O3 Al2 O4 89.35(15) . 2_566
O3 Al2 O4 89.35(15) 2_566 .
O3 Al2 O4 90.65(15) . .
O4 Al2 O4 180.0 2_566 .
O3 Al2 O5 91.07(15) 2_566 2_566
O3 Al2 O5 88.93(15) . 2_566
O4 Al2 O5 93.49(14) 2_566 2_566
O4 Al2 O5 86.51(14) . 2_566
O3 Al2 O5 88.93(15) 2_566 .
O3 Al2 O5 91.07(15) . .
O4 Al2 O5 86.51(14) 2_566 .
O4 Al2 O5 93.49(14) . .
O5 Al2 O5 179.999(10) 2_566 .
N2 N1 C5 113.9(4) . .
N1 N2 C8 114.1(5) . .
C1 O1 Al1 129.6(3) . .
C14 O2 Al1 125.2(3) . .
Al1 O3 Al2 126.07(18) . .
C14 O4 Al2 128.9(3) . .
C1 O5 Al2 125.3(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.267(6) .
C1 O5 1.268(6) .
C1 C2 1.500(7) .
C2 C7 1.388(7) .
C2 C3 1.384(8) .
C3 C4 1.380(8) .
C3 H3 0.9300 .
C4 C5 1.393(7) .
C4 H4 0.9300 .
C5 C6 1.396(8) .
C5 N1 1.422(7) .
C6 C7 1.379(7) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C9 1.392(7) .
C8 C13 1.398(8) .
C8 N2 1.426(7) .
C9 C10 1.362(7) .
C9 H9 0.9300 .
C10 C11 1.408(7) .
C10 H10 0.9300 .
C11 C12 1.387(8) .
C11 C14 1.487(8) 1_566
C12 C13 1.380(8) .
C12 H12 0.9300 .
C13 H13 0.9300 .
C14 O4 1.260(6) .
C14 O2 1.278(6) .
C14 C11 1.488(8) 1_544
Al1 O3 1.845(3) .
Al1 O3 1.845(3) 2_666
Al1 O1 1.897(4) .
Al1 O1 1.897(4) 2_666
Al1 O2 1.935(3) .
Al1 O2 1.935(3) 2_666
Al2 O3 1.847(3) 2_566
Al2 O3 1.847(3) .
Al2 O4 1.896(3) 2_566
Al2 O4 1.896(3) .
Al2 O5 1.937(4) 2_566
Al2 O5 1.937(4) .
N1 N2 1.262(6) .
