Bimetallic coordination networks based on Al(acacCN)(3): a building block between inertness and lability.
Merkens, Carina; Becker, Nils; Lamberts, Kevin; Englert, Ulli; Dalton transactions (Cambridge, England : 2003) 41 (2012) 8594–8599; doi:10.1039/c2dt30623a

data_7019575
_publ_section_title
;
 Bimetallic coordination networks based on Al(acacCN)(3): a building block
 between inertness and lability.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8594
_journal_page_last               8599
_journal_paper_doi               10.1039/c2dt30623a
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C13 H15 Ag0.5 Al N2 O5, 5(H2 O), 0.5(O H)'
_chemical_formula_sum            'C13 H26.5 Ag0.5 Al N2 O11'
_chemical_formula_weight         467.78
_chemical_name_common            3c_100K
_chemical_name_systematic
;
?
;
_space_group_IT_number           49
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2c'
_symmetry_space_group_name_H-M   'P c c 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            4
_cell_length_a                   7.5718(10)
_cell_length_b                   10.8468(15)
_cell_length_c                   23.771(3)
_cell_measurement_reflns_used    2170
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      18.70
_cell_measurement_theta_min      2.54
_cell_volume                     1952.3(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_source         microsource
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0695
_diffrn_reflns_av_sigmaI/netI    0.0380
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            21738
_diffrn_reflns_theta_full        26.67
_diffrn_reflns_theta_max         26.67
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    0.650
_exptl_absorpt_correction_T_max  0.9379
_exptl_absorpt_correction_T_min  0.8920
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             972
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
refinement of the expected constituents resulted in
unsatisfactory agreement, in particular with respect to
low resoltion reflection. Difference Fourier syntheses
did not allow to construct a chemically meaningful
disorder model. Most likely, the voids contain one
hydroxide counteranion and 11 water molecules per formula
unit; this assignment is in reasonable agreement with
electron count, void volume and results from thermal
analyses.
;
_refine_diff_density_max         0.913
_refine_diff_density_min         -1.024
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     104
_refine_ls_number_reflns         2114
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0615
_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/[\s^2^(Fo^2^)+(0.0515P)^2^+7.0946P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1444
_refine_ls_wR_factor_ref         0.1547
_reflns_number_gt                1636
_reflns_number_total             2114
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30623a.txt
_cod_data_source_block           3c_100K
_cod_original_cell_volume        1952.3(5)
_cod_original_formula_sum        'C13 H26.50 Ag0.50 Al N2 O11'
_cod_database_code               7019575