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_7039873
_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            'C58 H130 Cl2 La3 N7 O4'
_chemical_formula_weight         1477.31
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-05-25 deposited with the CCDC.
2016-05-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.8300(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   21.3309(5)
_cell_length_b                   10.6805(3)
_cell_length_c                   16.5145(4)
_cell_measurement_reflns_used    971
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      34.03
_cell_measurement_theta_min      4.231
_cell_volume                     3682.50(16)
_computing_cell_refinement       'APEX2 v2014.1-1 (Bruker AXS)'
_computing_data_collection       'COSMO v1.61'
_computing_data_reduction        'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX DUO'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            57558
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.281
_diffrn_reflns_theta_min         1.951
_diffrn_source                   'ImuS-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.823
_exptl_absorpt_correction_T_max  0.8966
_exptl_absorpt_correction_T_min  0.7629
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
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_exptl_crystal_description       block
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.239
_exptl_crystal_size_mid          0.186
_exptl_crystal_size_min          0.157
_refine_diff_density_max         1.811
_refine_diff_density_min         -2.295
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     476
_refine_ls_number_reflns         9126
_refine_ls_number_restraints     328
_refine_ls_restrained_S_all      1.360
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0459
_refine_ls_shift/su_max          0.583
_refine_ls_shift/su_mean         0.024
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0353P)^2^+14.7365P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1053
_refine_ls_wR_factor_ref         0.1094
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8075
_reflns_number_total             9126
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt01568a2.cif
_cod_data_source_block           5c'_(dists152)
_cod_depositor_comments
'Adding full bibliography for 7039866--7039885.cif.'
_cod_database_code               7039873
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.670
_shelx_estimated_absorpt_t_max   0.763
_shelx_res_checksum              65215