A layered coordination polymer based on an azodibenzoate linker connected to aluminium (MIL-129)
Volkringer, Christophe; Loiseau, Thierry; Devic, Thomas; Férey, Gérard; Popov, Dmitry; Burghammer, M.; Riekel, C.; CrystEngComm 12 (2010) 3225–; doi:10.1039/c002214d

data_7238239
_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/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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