Expanding Rare-Earth Oxidation State Chemistry to Molecular Complexes of Holmium(II) and Erbium(II)
Matthew R. MacDonald; Jefferson E. Bates; Megan E. Fieser; Joseph W. Ziller; Filipp Furche; William J. Evans; Journal of the American Chemical Society 134 (2012) 8420–8423; doi:10.1021/ja303357w

data_4117970
_publ_contact_author
; 
Professor William J. Evans
Department of Chemistry
1102 Natural Sciences II
University of California, Irvine
Irvine, CA 92697-2025
;
_publ_contact_author_email       wevans@uci.edu
_publ_contact_author_fax         '1  949 824 2210'
_publ_contact_author_phone       '1  949 824 5174'
_publ_section_title
;
 Expanding Rare-Earth Oxidation State Chemistry to Molecular Complexes of
 Holmium(II) and Erbium(II)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8420
_journal_page_last               8423
_journal_paper_doi               10.1021/ja303357w
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'C36 H63 Ho K O6 Si3'
_chemical_formula_weight         880.16
_chemical_name_systematic
; 
 ? 
;
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_cell_measurement_temperature    88(2)
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_cell_volume                     4284.9(10)
_computing_cell_refinement       'Bruker SAINT'
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_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      88(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    2.066
_exptl_absorpt_correction_T_max  0.8327
_exptl_absorpt_correction_T_min  0.5185
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker TWINABS'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_meas      ?
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_exptl_crystal_size_max          0.37
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_refine_diff_density_max         1.504
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_refine_ls_number_reflns         4088
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0378
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0283P)^2^+4.2682P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0657
_refine_ls_wR_factor_ref         0.0670
_reflns_number_gt                3870
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja303357w_si_001_2.cif
_cod_data_source_block           mrm28
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        4285.0(10)
_cod_database_code               4117970