Novel Ruthenium(II) Aluminate Anions: Building Blocks of Unique Cage Structures
Plois, Markus; Wiegand, Thomas; Wolf, Robert; Organometallics 31 (2012) 8469–; doi:10.1021/om300705x

data_4079390
_publ_section_title
;
 Novel Ruthenium(II) Aluminate Anions: Building Blocks of Unique Cage
 Structures
;
_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              8469
_journal_paper_doi               10.1021/om300705x
_journal_volume                  31
_journal_year                    2012
_chemical_formula_sum            'C84 H165 Al4 Li5 O2 Ru6'
_chemical_formula_weight         1956.2
_chemical_name_systematic
;
 ?
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-10-21T13:04:01-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 93.4300(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.3854(8)
_cell_length_b                   19.9019(7)
_cell_length_c                   21.7509(8)
_cell_measurement_reflns_used    9805
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      29.6
_cell_measurement_theta_min      2.27
_cell_volume                     9672.9(6)
_computing_cell_refinement       'APEX2(Bruker AXS, 2007)'
_computing_data_collection       'APEX2(Bruker AXS, 2007)'
_computing_data_reduction        'SAINT,SADABS (Bruker AXS, 2007 )'
_computing_molecular_graphics
;
 ?
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 80
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'Omega and Phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            54753
_diffrn_reflns_theta_full        29.61
_diffrn_reflns_theta_max         29.61
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    0.988
_exptl_absorpt_correction_T_max  0.9076
_exptl_absorpt_correction_T_min  0.8422
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4064
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.36
_refine_diff_density_min         -0.712
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     501
_refine_ls_number_reflns         13605
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.02
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0264
_refine_ls_shift/su_max          0.01
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0297P)^2^+15.9818P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0641
_refine_ls_wR_factor_ref         0.0666
_reflns_number_gt                12022
_reflns_number_total             13605
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            om300705x_si_002.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4079390