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_2021232
_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
'[Y2 (C14 H12 N O2)3 (C H3 O) Cl2 (C H4 O)], C H4 O, C4 H8 O'
_chemical_formula_moiety         'C44 H43 Cl2 N3 O8 Y2, C4 H8 O, C H4 O'
_chemical_formula_sum            'C49 H55 Cl2 N3 O10 Y2'
_chemical_formula_weight         1094.68
_chemical_name_systematic
'Dichlorido-1\k<i>Cl</i>,2\k<i>Cl</i>-\m-methanolato-1:2\k^2^<i>O</i>:<i>O</i>-methanol-2\k<i>O</i>-(\m-2-{[(2-methoxyphenyl)imino]methyl}phenolato-1\k^3^<i>O</i>^1^,<i>N</i>,<i>O</i>^2^:2\k<i>O</i>^1^)bis(2-{[(2-methoxyphenyl)imino]methyl}phenolato)-1\k^3^<i>O</i>^1^,<i>N</i>,<i>O</i>^2^;2\k^3^<i>O</i>^1^,<i>N</i>,<i>O</i>^2^-diyttrium--tetrahydrofuran--methanol (1/1/1)'
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 107.1070(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.7839(14)
_cell_length_b                   13.3371(9)
_cell_length_c                   20.1422(14)
_cell_measurement_reflns_used    7434
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.69
_cell_measurement_theta_min      2.27
_cell_volume                     4822.8(6)
_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 0.999
_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  0.0626
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            38433
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.998
_diffrn_reflns_theta_min         1.858
_exptl_absorpt_coefficient_mu    2.566
_exptl_absorpt_correction_T_max  0.4919
_exptl_absorpt_correction_T_min  0.3720
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2248
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.048
_refine_diff_density_min         -0.707
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     609
_refine_ls_number_reflns         12827
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0974
_refine_ls_R_factor_gt           0.0435
_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^)+(0.0466P)^2^+2.0823P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0895
_refine_ls_wR_factor_ref         0.1077
_reflns_number_gt                8266
_reflns_number_total             12827
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jx3019sup1.cif
_cod_data_source_block           mol4
_cod_depositor_comments
'Adding full bibliography for 2021229--2021233.cif.'
_cod_database_code               2021232
_cod_database_fobs_code          2021232
_shelx_estimated_absorpt_t_min   0.333
_shelx_estimated_absorpt_t_max   0.566
_shelx_hkl_checksum              61484
_shelx_res_checksum              73608