Neutral and cationic organometallic aluminium and indium complexes of mono-pendant arm triazacyclononane ligands
Robson, David A.; Bylikin, Sergei Y.; Cantuel, Martine; Male, Nigel A. H.; Rees, Leigh H.; Mountford, Philip; Schröder, Martin; Journal of the Chemical Society, Dalton Transactions  (2001) 157–; doi:10.1039/b007323g

data_7010244
_publ_section_title
;
 Neutral and cationic organometallic aluminium and indium complexes of
 mono-pendant arm triazacyclononane ligands
;
_journal_issue                   2
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              157
_journal_paper_doi               10.1039/b007323g
_journal_year                    2001
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C29 H54 Al N3 O'
_chemical_formula_structural     'C29 H54 AL N3 O'
_chemical_formula_sum            'C29 H54 Al N3 O'
_chemical_formula_weight         487.73
_chemical_name_systematic
;
 [Al(L-2)Me2]   
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.3380(6)
_cell_length_b                   13.9560(7)
_cell_length_c                   20.8520(11)
_cell_measurement_reflns_used    130
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     3008.5(3)
_computing_cell_refinement       DENZO
_computing_data_collection       'Enraf-Nonius DIP2000 Software - XPRESS'
_computing_data_reduction        'DENZO & SCALEPACK'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1998)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    SIR-92
_diffrn_ambient_temperature      150(2)
_diffrn_measurement_device
;
Enraf-Nonius DIP2000 Image Plate Diffractometer
;
_diffrn_measurement_method       'Omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_sigmaI/netI    0.0475
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            7450
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.077
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       prism
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.59(36)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.410
_refine_ls_goodness_of_fit_obs   1.421
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         3924
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.421
_refine_ls_restrained_S_obs      1.420
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_obs          0.0715
_refine_ls_shift/esd_max         -0.017
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0253P)^2^+3.4590P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1466
_refine_ls_wR_factor_obs         0.1446
_reflns_number_observed          3832
_reflns_number_total             3926
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b007323g.txt
_cod_data_source_block           compound_10
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0253P)^2^+3.4590P] 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^)+(0.0253P)^2^+3.4590P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3008.5(2)
_cod_database_code               7010244