<i>N</i>,<i>N</i>-Dimethylacetamide complex of aluminium(III) perchlorate
Suzuki, Honoh; Ishiguro, Shin-ichi; Acta Crystallographica Section E 62 (2006) m576–m578; doi:10.1107/S1600536806005575

data_2208290
_publ_section_title
;
 <i>N</i>,<i>N</i>-Dimethylacetamide complex of aluminium(III)
 perchlorate
;
_journal_coeditor_code           CI6753
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m576
_journal_page_last               m578
_journal_paper_doi               10.1107/S1600536806005575
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'(C8 H19 N2 O2) [Al (C4 H19 N1 O1)6] (Cl O4)7'
_chemical_formula_moiety
'2C24 H54 Al N6 O6 3+, C8 H19 N2 O2 +, 7Cl O4 -'
_chemical_formula_sum            'C56 H127 Al2 Cl7 N14 O42'
_chemical_formula_weight         1970.82
_chemical_name_systematic
;
bis[hexakis(N,N-dimethylacetamide)aluminium(III)]
bis(N,N-dimethylacetamide)ium heptakis(perchlorate)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 118.800(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   22.413(2)
_cell_length_b                   10.862(2)
_cell_length_c                   22.416(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      69.93
_cell_measurement_theta_min      67.21
_cell_volume                     4782.2(13)
_computing_cell_refinement       'CAD-4 <i>Software</i>'
_computing_data_collection       'CAD-4 <i>Software</i> (Enraf--Nonius, 1989)'
_computing_data_reduction        'CAD-4 <i>Software</i>'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0325
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8959
_diffrn_reflns_theta_full        69.93
_diffrn_reflns_theta_max         69.93
_diffrn_reflns_theta_min         2.29
_diffrn_standards_decay_%        2.7
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.862
_exptl_absorpt_correction_T_max  0.3183
_exptl_absorpt_correction_T_min  0.3183
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2084
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.575
_refine_diff_density_min         -0.334
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     623
_refine_ls_number_reflns         8716
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.1207
_refine_ls_R_factor_gt           0.0781
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1096P)^2^+5.6858P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1970
_refine_ls_wR_factor_ref         0.2443
_reflns_number_gt                5548
_reflns_number_total             8716
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci6753.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        4782.2(12)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2208290
_cod_database_fobs_code          2208290