Volatile Donor-Functionalized Alkoxy Derivatives of Lutetium and Their Structural Characterization1
Reiner Anwander; Florian C. Munck; Thomas Priermeier; Wolfgang Scherer; Oliver Runte; Wolfgang A. Herrmann; Inorganic Chemistry 36 (1997) 3545–3552; doi:10.1021/ic9700157

data_4323511
_publ_contact_author
;                                                                               
       Dr. Reiner Anwander                                                      
       Institute of Chemical Technology I                                       
       University of Stuttgart                                                  
       Pfaffenwaldring 55                                                       
       D-70569 Stuttgart                                                        
;
_publ_contact_author_email       ' reiner.anwander@po.uni-stuttgart.de '
_publ_contact_author_fax         ' 0711 685 4065 '
_publ_contact_author_phone       ' 0711 685 4148 '
_publ_section_title
;
 Volatile Donor-Functionalized Alkoxy Derivatives of Lutetium and Their
 Structural Characterization1
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3545
_journal_page_last               3552
_journal_paper_doi               10.1021/ic9700157
_journal_volume                  36
_journal_year                    1997
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' C45 H100 Lu4 O20 '
_chemical_formula_sum            'C45 H100 Lu4 O20'
_chemical_formula_weight         1661.14
_chemical_name_systematic
;
?
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_audit_creation_date             96-10-15
_audit_creation_method           CRYSTALS
_audit_update_record
;                                                                               
       96-11-27    Updated by Author Thomas Priermeier                
;
_cell_angle_alpha                90.000
_cell_angle_beta                 109.70(3)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   21.63(1)
_cell_length_b                   14.49(3)
_cell_length_c                   21.04(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    253
_cell_measurement_theta_max      8.61
_cell_measurement_theta_min      5.86
_cell_volume                     6208(14)
_computing_cell_refinement       'CAD-4 software (Enraf-Nonius, 1989)'
_computing_data_collection       'CAD-4 software (Enraf-Nonius, 1989)'
_computing_data_reduction
;
 'CRYSTALS (Watkin, Carruthers & Betteridge, 1985) '
 'SDP (Frenz, 1978) '
;
_computing_molecular_graphics    'PLATON (Spek, 1995) '
_computing_publication_material  'CRYSTALS '
_computing_structure_refinement  'CRYSTALS '
_computing_structure_solution    'SHELXS86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      253
_diffrn_measurement_device       '  Enraf-nonius CAD4 '
_diffrn_measurement_method       ' omega '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo Ka'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            8362
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        47
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.4
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.490
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'colourless '
_exptl_crystal_density_diffrn    1.784
_exptl_crystal_description       'irregular fragment '
_exptl_crystal_F_000             3256.00
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         5.65
_refine_diff_density_min         -4.72
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_obs   1.3439
_refine_ls_hydrogen_treatment
;
H atoms placed geometrically after each cycle.
One H atom belonging to an OH-Group has not been
placed. It does not contribute to F000 but is included
in the chemical formula an the formula weight
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     612
_refine_ls_number_reflns         6057
_refine_ls_R_factor_obs          0.067
_refine_ls_shift/esd_max         0.016512
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
;
 Chebychev polynomial (Carruthers & Watkin, 1979)
;
_refine_ls_wR_factor_obs         0.075
_reflns_limit_h_max              25
_reflns_limit_h_min              -25
_reflns_limit_k_max              17
_reflns_limit_k_min              0
_reflns_limit_l_max              24
_reflns_limit_l_min              -24
_reflns_number_observed          6057
_reflns_number_total             7250
_reflns_observed_criterion       >3.00s(I)
_cod_data_source_file            ic9700157_1.cif
_cod_data_source_block           global
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'monoclinic ' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'Geometric' was changed to
'geom'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        6209
_cod_original_sg_symbol_H-M      'C 1 c 1 '
_cod_original_formula_sum        ' C45 H100 Lu4 O20 '
_cod_database_code               4323511