Synthesis and structural diversity of trivalent rare-earth metal diisopropylamide complexes.
Spallek, Tatiana; Heß, Oliver; Meermann-Zimmermann, Melanie; Meermann, Christian; Klimpel, Michael G.; Estler, Frank; Schneider, David; Scherer, Wolfgang; Tafipolsky, Maxim; Törnroos, Karl W; Maichle-Mössmer, Cäcilia; Sirsch, Peter; Anwander, Reiner; Dalton transactions (Cambridge, England : 2003) 45 (2016) 13750–13765; doi:10.1039/c6dt01568a

data_7039866
_publ_section_title
;
 Synthesis and structural diversity of trivalent rare-earth metal
 diisopropylamide complexes.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13750
_journal_page_last               13765
_journal_paper_doi               10.1039/c6dt01568a
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C20 H44 Cl N2 O2 Sc'
_chemical_formula_weight         424.98
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-03-31 deposited with the CCDC.
2016-05-26 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 126.5930(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.81200(10)
_cell_length_b                   24.1902(3)
_cell_length_c                   12.4810(2)
_cell_measurement_reflns_used    9853
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      60.96
_cell_measurement_theta_min      4.399
_cell_volume                     2378.50(6)
_computing_cell_refinement       SAINT
_computing_data_collection       COSMO
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SMART APEXII DUO'
_diffrn_measurement_method       omega/phi-scans
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_source         'Imus-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_sigmaI/netI    0.0137
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            108193
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    0.437
_exptl_absorpt_correction_T_max  0.9010
_exptl_absorpt_correction_T_min  0.7840
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             928
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.649
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         5897
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0272
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0310P)^2^+1.2756P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0680
_refine_ls_wR_factor_ref         0.0697
_reflns_number_gt                5423
_reflns_number_total             5897
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt01568a2.cif
_cod_data_source_block           mo_ohsc3_0m07
_cod_depositor_comments
'Adding full bibliography for 7039866--7039885.cif.'
_cod_original_cell_volume        2378.50(5)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7039866