[η^5^-2,3-Bis(trimethylsilyl)-2,3-dicarba-<i>nido</i>-hexaborane(2{-})]chlorido(<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetramethylethylenediamine)dysprosium(III)
Zheng, Chong; Canseco-Melchor, Graciela; Maguire, John A.; Hosmane, Narayan S.; Acta Crystallographica Section E 64 (2008) m799–; doi:10.1107/S1600536808013615

data_2218527
_publ_section_title
'[\h^5^-2,3-Bis(trimethylsilyl)-2,3-dicarba-<i>nido</i>-hexaborane(2{-})]chlorido(<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetramethylethylenediamine)dysprosium(III)'
_journal_coeditor_code           SI2081
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m799
_journal_paper_doi               10.1107/S1600536808013615
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Dy (C8 H22 B4 Si2) Cl (C6 H16 N2)]2'
_chemical_formula_moiety         'C28 H76 B8 Cl2 Dy2 N4 Si4'
_chemical_formula_sum            'C28 H76 B8 Cl2 Dy2 N4 Si4'
_chemical_formula_weight         1063.68
_chemical_name_systematic
;
[\h^5^-2,3-Bis(trimethylsilyl)-2,3-dicarba-<i>nido</i>-
hexaborane(2-)]chlorido(N,N,N',N'-tetramethylethylenediamine)dysprosium(III)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 92.7700(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.4467(8)
_cell_length_b                   14.8624(10)
_cell_length_c                   13.8615(9)
_cell_measurement_reflns_used    562
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      -14
_cell_volume                     2355.4(3)
_computing_cell_refinement       'SMART and SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD PLATFORM'
_diffrn_measurement_method       '\w 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  0.0188
_diffrn_reflns_av_sigmaI/netI    0.0142
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17271
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.01
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.388
_exptl_absorpt_correction_T_max  0.3618
_exptl_absorpt_correction_T_min  0.2573
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2006)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.637
_refine_diff_density_min         -0.612
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.441
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         4151
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.441
_refine_ls_R_factor_all          0.0237
_refine_ls_R_factor_gt           0.0235
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+3.9928P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0502
_refine_ls_wR_factor_ref         0.0503
_reflns_number_gt                4142
_reflns_number_total             4151
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            si2081.cif
_cod_data_source_block           I
_cod_depositor_comments
;

2019-10-18
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         531.84
_cod_original_formula_moiety         'C14 H38 B4 Cl1 Dy1 N2 Si2'
_cod_original_formula_iupac          '[Dy (C8 H22 B4 Si2) Cl (C6 H16 N2)]'
_cod_original_formula_units_Z            4
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C14 H38 B4 Cl1 Dy1 N2 Si2'
_cod_database_code               2218527
_cod_database_fobs_code          2218527