An octahedrally coordinated trialkylyttrium(III): tris(trimethylsilylmethyl)(1,4,7-trimethyl-1,4,7-triazacyclononane)yttrium(III)
Bambirra, Sergio; Meetsma, Auke; Hessen, Bart; Acta Crystallographica Section E 62 (2006) m314–m316; doi:10.1107/S1600536806001450

data_2208170
_publ_section_title
;An octahedrally coordinated trialkylyttrium(III):
 tris(trimethylsilylmethyl)(1,4,7-trimethyl-1,4,7-triazacyclononane)yttrium(III)
;
_journal_coeditor_code           SJ6186
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m314
_journal_page_last               m316
_journal_paper_doi               10.1107/S1600536806001450
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Y (C4 H11 Si)3 (C9 H21 N3)]'
_chemical_formula_moiety         'C21 H54 N3 Si3 Y'
_chemical_formula_sum            'C21 H54 N3 Si3 Y'
_chemical_formula_weight         521.85
_chemical_name_systematic
tris(trimethylsilylmethyl)(1,4,7-trimethyl-1,4,7-triazacyclononane)yttrium(III)
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90.0300(10)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   16.1640(10)
_cell_length_b                   30.672(2)
_cell_length_c                   18.2900(10)
_cell_measurement_reflns_used    5301
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      25.26
_cell_measurement_theta_min      2.28
_cell_volume                     9067.9(10)
_computing_cell_refinement       'SAINT (Bruker,  2000)'
_computing_data_collection       'SMART (Bruker,  2000)'
_computing_data_reduction        'XPREP (Bruker, 2000)'
_computing_molecular_graphics
'PLUTO (Meetsma, 2001) and PLATON (Spek, 2003)'
_computing_publication_material  'PLATON and SHELXL97'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF99 (Beurskens <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      100.0(10)
_diffrn_detector_area_resol_mean '4096x4096 / 62x62 (binned 512)'
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  'parallel mounted graphite'
_diffrn_radiation_source         'fine focus sealed Siemens Mo tube '
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1071
_diffrn_reflns_av_sigmaI/netI    0.1562
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            59585
_diffrn_reflns_reduction_process
;
 Intensity data were corrected for Lorentz and polarization
  effects, decay and absorption and reduced to F~o~^2^
  using SAINT (Bruker, 2000) and SADABS (Sheldrick, 2001)
;
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.14
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.060
_exptl_absorpt_correction_T_max  0.8051
_exptl_absorpt_correction_T_min  0.6716
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.147
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3384
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.298
_refine_diff_density_min         -0.224
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.931
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     794
_refine_ls_number_reflns         21757
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.931
_refine_ls_R_factor_all          0.1389
_refine_ls_R_factor_gt           0.0677
_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^)+(0.0395P)^2^+9.8014P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1173
_refine_ls_wR_factor_ref         0.1423
_reflns_number_gt                12842
_reflns_number_total             21757
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj6186.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2208170