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_2021231
_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          '[Y (C14 H12 N O2)3]'
_chemical_formula_moiety         'C42 H36 N3 O6 Y'
_chemical_formula_sum            'C42 H36 N3 O6 Y'
_chemical_formula_weight         767.65
_chemical_name_systematic
Tris(2-{[(2-methoxyphenyl)imino]methyl}phenolato)-\k^3^<i>O</i>^1^,<i>N</i>,<i>O</i>^2^;\k^3^<i>O</i>^1^,<i>N</i>,<i>O</i>^2^;\k^2^<i>N</i>,<i>O</i>^1^-yttrium
_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                114.8810(10)
_cell_angle_beta                 91.885(2)
_cell_angle_gamma                99.1710(10)
_cell_formula_units_Z            4
_cell_length_a                   12.1048(10)
_cell_length_b                   17.5475(14)
_cell_length_c                   18.7959(15)
_cell_measurement_reflns_used    7148
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.79
_cell_measurement_theta_min      2.18
_cell_volume                     3553.2(5)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0611
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            40107
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_min         1.338
_exptl_absorpt_coefficient_mu    1.695
_exptl_absorpt_correction_T_max  0.6475
_exptl_absorpt_correction_T_min  0.5324
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.477
_refine_diff_density_min         -1.148
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     943
_refine_ls_number_reflns         17098
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0995
_refine_ls_R_factor_gt           0.0602
_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^)+(0.0619P)^2^+5.3422P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1351
_refine_ls_wR_factor_ref         0.1497
_reflns_number_gt                11818
_reflns_number_total             17098
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jx3019sup1.cif
_cod_data_source_block           mol3
_cod_depositor_comments
'Adding full bibliography for 2021229--2021233.cif.'
_cod_database_code               2021231
_cod_database_fobs_code          2021231
_shelx_estimated_absorpt_t_min   0.550
_shelx_estimated_absorpt_t_max   0.630
_shelx_hkl_checksum              90764
_shelx_res_checksum              44392