<i>N</i>,<i>N</i>-Dimethylformamide Complex of Aluminium(III) Perchlorate
Suzuki, Honoh; Ishiguro, Shin-ichi; Acta Crystallographica Section C 54 (1998) 586–588; doi:10.1107/S0108270197018817

data_2007261
_publ_section_title
;
 <i>N</i>,<i>N</i>-Dimethylformamide Complex of Aluminium(III)
 Perchlorate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              586
_journal_page_last               588
_journal_paper_doi               10.1107/S0108270197018817
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Al(C3 H7 NO)6](Cl O4)3'
_chemical_formula_moiety         'C18 H42 Al N6 O6,3(Cl O4)'
_chemical_formula_sum            'C18 H42 Al Cl3 N6 O18'
_chemical_formula_weight         763.91
_chemical_name_systematic
;
hexakis(N,N-dimethylformamide)aluminium(III) perchlorate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 100.401(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.252(2)
_cell_length_b                   13.6380(10)
_cell_length_c                   13.1320(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      23
_cell_volume                     3567.4(5)
_computing_cell_refinement       'CAD-4 system'
_computing_data_collection       'CAD-4 system'
_computing_data_reduction        'CAD-4 system'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_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  0.0182
_diffrn_reflns_av_sigmaI/netI    0.0121
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3530
_diffrn_reflns_theta_max         69.92
_diffrn_reflns_theta_min         3.93
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.262
_exptl_absorpt_correction_T_max  0.271
_exptl_absorpt_correction_T_min  0.249
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.493
_refine_diff_density_min         -0.367
_refine_ls_extinction_coef       0.0038(3)
_refine_ls_extinction_method     SHELXL93_(Sheldrick,_1993)
_refine_ls_goodness_of_fit_all   1.089
_refine_ls_goodness_of_fit_obs   1.106
_refine_ls_hydrogen_treatment    H_atoms:_see_text
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3369
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_restrained_S_obs      1.106
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_obs          .0556
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0932P)^2^ + 3.6066P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1695
_refine_ls_wR_factor_obs         .1625
_reflns_number_observed          3023
_reflns_number_total             3369
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            os1003.cif
_cod_data_source_block           aldmf
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(Fo^2^) +
(0.0932P)^2^ + 3.6066P] where P=(Fo^2^+2Fc^2^)/3' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/[\s^2^(Fo^2^) + (0.0932P)^2^ +
3.6066P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2007261
_cod_database_fobs_code          2007261