An octahedral aluminium(iii) complex as a three-fold node for supramolecular heterometallic self-assemblies: solution and solid state chemistry
Simond, Damien; Clifford, Sarah E.; Vieira, Andreia F.; Besnard, Céline; Williams, Alan F.; RSC Adv. 4 (2014) 16686–; doi:10.1039/C4RA00575A

data_7235487
_publ_section_title
;
 An octahedral aluminium(iii) complex as a three-fold node for
 supramolecular heterometallic self-assemblies: solution and solid state
 chemistry
;
_journal_issue                   32
_journal_name_full               'RSC Adv.'
_journal_page_first              16686
_journal_paper_doi               10.1039/C4RA00575A
_journal_volume                  4
_journal_year                    2014
_chemical_formula_moiety         'C35 H38 Al Co N5 O7 S2'
_chemical_formula_sum            'C35 H38 Al Co N5 O7 S2'
_chemical_formula_weight         790.73
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-01-13
_audit_creation_method
;
  Olex2 1.2-alpha
  (compiled Jan 11 2012 18:49:03, GUI svn.r4030)
;
_cell_angle_alpha                76.488(7)
_cell_angle_beta                 75.077(7)
_cell_angle_gamma                81.263(6)
_cell_formula_units_Z            2
_cell_length_a                   11.5825(9)
_cell_length_b                   11.6170(7)
_cell_length_c                   16.3471(13)
_cell_measurement_temperature    180
_cell_volume                     2056.7(3)
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
2008). A64, 112-122
;
_computing_structure_solution
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      180
_diffrn_detector_area_resol_mean 10.4679
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_unetI/netI     0.0749
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10784
_diffrn_reflns_theta_full        58.93
_diffrn_reflns_theta_max         58.93
_diffrn_reflns_theta_min         2.86
_exptl_absorpt_coefficient_mu    4.835
_exptl_absorpt_correction_T_max  0.7537
_exptl_absorpt_correction_T_min  0.5563
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS was used for absorption correction.
R(int) was 0.0700 before and 0.0474 after correction.
The Ratio of minimum to maximum transmission is 0.7381.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             822
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.151
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         5874
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1233
_refine_ls_R_factor_gt           0.0809
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1370P)^2^+0.1986P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2123
_refine_ls_wR_factor_ref         0.2582
_reflns_number_gt                3581
_reflns_number_total             5874
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra00575a2.cif
_cod_data_source_block           damien
_cod_database_code               7235487