Different coordination modes of <i>trans</i>-2-{[(2-methoxyphenyl)imino]methyl}phenoxide in rare-earth complexes: influence of the metal cation radius and the number of ligands on steric congestion and ligand coordination modes
Roitershtein, Dmitrii M.; Minashina, Kseniya I.; Minyaev, Mikhail E.; Ananyev, Ivan V.; Lyssenko, Konstantin A.; Tavtorkin, Alexander N.; Nifant'ev, Ilya E.; Acta Crystallographica Section C 74 (2018) 1105–1115; doi:10.1107/S2053229618012421

data_2021230
_publ_section_title
;
 Different coordination modes of
 <i>trans</i>-2-{[(2-methoxyphenyl)imino]methyl}phenoxide in rare-earth
 complexes: influence of the metal cation radius and the number of ligands
 on steric congestion and ligand coordination modes
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1105
_journal_page_last               1115
_journal_paper_doi               10.1107/S2053229618012421
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '[La (C14 H12 N O2)3], 2C4 H8 O'
_chemical_formula_moiety         'C42 H36 N3 Nd O6, 2(C4 H8 O)'
_chemical_formula_sum            'C50 H52 N3 Nd O8'
_chemical_formula_weight         967.18
_chemical_name_systematic
'Tris(2-{[(2-methoxyphenyl)imino]methyl}phenolato-\k^3^<i>O</i>^1^,<i>N</i>,<i>O</i>^2^)neodymium tetrahydrofuran disolvate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                69.7580(10)
_cell_angle_beta                 74.7970(10)
_cell_angle_gamma                69.5020(10)
_cell_formula_units_Z            2
_cell_length_a                   11.1951(6)
_cell_length_b                   14.8767(8)
_cell_length_c                   15.1894(8)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      3
_cell_volume                     2194.4(2)
_computing_cell_refinement
;
SAINT (Bruker, 2008)
;
_computing_data_collection
;
<i>APEX2</i> (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2015b)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2015b)
;
_computing_structure_refinement
;
SHELXL2017 (Sheldrick, 2015a)
;
_computing_structure_solution
;
SHELXS (Sheldrick, 2008)
;
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \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  0.0333
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            34010
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_min         1.968
_exptl_absorpt_coefficient_mu    1.242
_exptl_absorpt_correction_T_max  0.7560
_exptl_absorpt_correction_T_min  0.6499
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             994
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.986
_refine_diff_density_min         -0.633
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     596
_refine_ls_number_reflns         10582
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0269
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0327P)^2^+0.9562P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0617
_refine_ls_wR_factor_ref         0.0638
_reflns_number_gt                9480
_reflns_number_total             10582
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jx3019sup1.cif
_cod_data_source_block           mol2
_cod_depositor_comments
'Adding full bibliography for 2021229--2021233.cif.'
_cod_database_code               2021230
_cod_database_fobs_code          2021230
_shelx_estimated_absorpt_t_min   0.630
_shelx_estimated_absorpt_t_max   0.780
_shelx_hkl_checksum              60687
_shelx_res_checksum              24701