Solvent influence on the formation of anhydrous mononuclear or multinuclear lanthanide complexes containing tetradentate Schiff-base ligands
Schuetz, Steven A.; Day, Victor W.; Rheingold, Arnold L.; Belot, John A.; Dalton Transactions  (2003) 4303–; doi:10.1039/b310340b

data_7013586
_publ_section_title
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 Solvent influence on the formation of anhydrous mononuclear or
 multinuclear lanthanide complexes containing tetradentate Schiff-base
 ligands
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_journal_issue                   22
_journal_name_full               'Dalton Transactions'
_journal_page_first              4303
_journal_paper_doi               10.1039/b310340b
_journal_year                    2003
_chemical_formula_sum            'C29 H58 N3 Nd O3 Si2'
_chemical_formula_weight         697.20
_chemical_name_common
;
(Bis-5,5'-(1,3-propanediyldiimino)-2,2-dimethyl-4-hexene-3-onato) 
neodymium (bis(trimethylsilyl)-amido)(tetrahydrofuran)
;
_chemical_name_systematic
;
[Bis-5,5'-(1,3-propanediyldiimino)-2,2-dimethyl-4-hexene-3-onato] 
neodymium[bis(trimethylsilyl)-amido][tetrahydrofuran]
;
_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                 95.0120(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.3066(8)
_cell_length_b                   15.7387(11)
_cell_length_c                   20.1556(14)
_cell_measurement_reflns_used    4600
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      23.931
_cell_measurement_theta_min      2.223
_cell_volume                     3573.0(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.905
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measurement_device_type  'Bruker SMART APEX CCD Area Detector'
_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  0.0484
_diffrn_reflns_av_sigmaI/netI    0.0775
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            21937
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.64
_diffrn_standards_decay_%        0.00
_exptl_absorpt_coefficient_mu    1.550
_exptl_absorpt_correction_T_max  0.4544
_exptl_absorpt_correction_T_min  0.4053
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Chunk
_exptl_crystal_F_000             1460
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.283
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.857
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         8046
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.857
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0400
_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^)+(0.0291P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0721
_refine_ls_wR_factor_ref         0.0775
_reflns_number_gt                5474
_reflns_number_total             8046
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b310340b.txt
_cod_data_source_block           jbj2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/adriana/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7013586