Anhydrous Lanthanide Schiff Base Complexes and Their Preparation Using Lanthanide Triflate Derived Amides
Schuetz, Steven A.; Day, Victor W.; Sommer, Roger D.; Rheingold, Arnold L.; Belot, John A.; Inorganic Chemistry 40 (2001) 5292–5295; doi:10.1021/ic010060l

data_4320282
_publ_contact_author
;
Professor John A. Belot
University of Nebraska-Lincoln
746 Hamilton Hall
Lincoln, NE 68588-0304
;
_publ_contact_author_email       jbelot2@unl.edu
_publ_section_title
;
 Anhydrous Lanthanide Schiff Base Complexes and Their Preparation Using
 Lanthanide Triflate Derived Amides
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5292
_journal_page_last               5295
_journal_paper_doi               10.1021/ic010060l
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C62 H108 N6 Nd2 O6'
_chemical_formula_weight         1322.02
_chemical_name_systematic
;
  Bis-5,5'-(1,3-propanediyldiimino)-2,2-dimethyl-3-neodymium dimer
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.6180(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.5904(8)
_cell_length_b                   16.8020(9)
_cell_length_c                   27.1129(14)
_cell_measurement_temperature    173(2)
_cell_volume                     6646.3(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.812
_diffrn_measured_fraction_theta_max 0.812
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0436
_diffrn_reflns_av_sigmaI/netI    0.0604
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            32324
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    1.594
_exptl_absorpt_correction_T_max  0.8568
_exptl_absorpt_correction_T_min  0.6913
_exptl_absorpt_correction_type   'Empirical from SADABS'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2760
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.037
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     724
_refine_ls_number_reflns         13498
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0404
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0452P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0884
_refine_ls_wR_factor_ref         0.0938
_reflns_number_gt                9715
_reflns_number_total             13498
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010060l_2.cif
_cod_data_source_block           belo08
_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 1646 2011-03-28 12:23:43Z adriana 

 Removed the _citation_author_name data item since the same
 information was provided using the _publ_author_name data item.

 Antanas Vaitkus,
 2021-05-03
;
_cod_database_code               4320282