A three-dimensional Al^III^/Na^I^ metal‒organic framework resulting from dimethylformamide hydrolysis
Plutecka, Agnieszka; Rychlewska, Urszula; Acta Crystallographica Section C 65 (2009) m75–m77; doi:10.1107/S0108270109000092

data_2016949
_publ_section_title
;
 A three-dimensional Al^III^/Na^I^ metal--organic framework resulting
 from dimethylformamide hydrolysis
;
_journal_coeditor_code           EM3021
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m75
_journal_page_last               m77
_journal_paper_doi               10.1107/S0108270109000092
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '(C2 H8 N)2 [Al Na (H C O2)6]'
_chemical_formula_moiety         '2C2 H8 N + , C6 H6 Al Na O12 2-'
_chemical_formula_sum            'C10 H22 Al N2 Na O12'
_chemical_formula_weight         412.27
_chemical_name_systematic
;
poly[bis(dimethylammonium)
[hexa-\m~2~-formato-\k^12^<i>O</i>:<i>O</i>'-aluminium(III)sodium(I)]]
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   8.2510(10)
_cell_length_b                   8.2510(10)
_cell_length_c                   22.949(3)
_cell_measurement_reflns_used    1265
_cell_measurement_temperature    296.0(5)
_cell_measurement_theta_max      67.96
_cell_measurement_theta_min      9.92
_cell_volume                     1353.0(3)
_computing_cell_refinement       'KM-4 Software (Kuma, 1997)'
_computing_data_collection       'KM-4 Software (Kuma, 1997)'
_computing_data_reduction
'KM-4 Software (Kuma, 1997) and XEMP (Siemens, 1989)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>,  2006)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.0(5)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Kuma KM-4 \k-geometry'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_sigmaI/netI    0.0289
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            1164
_diffrn_reflns_theta_full        67.96
_diffrn_reflns_theta_max         67.96
_diffrn_reflns_theta_min         9.92
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.833
_exptl_absorpt_correction_T_max  0.833
_exptl_absorpt_correction_T_min  0.635
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(XEMP; Siemens,1989)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             647.9
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.205
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     47
_refine_ls_number_reflns         553
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.182
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0338
_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^)+(0.0658P)^2^+0.8037P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0949
_refine_ls_wR_factor_ref         0.1044
_reflns_number_gt                443
_reflns_number_total             553
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            em3021.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               2016949
_cod_database_fobs_code          2016949