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_2021233
_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          '[Na Y (C14 H12 N O2)4], 2C H Cl3'
_chemical_formula_moiety         'C56 H48 N4 Na O8 Y, 2 (C H Cl3)'
_chemical_formula_sum            'C58 H50 Cl6 N4 Na O8 Y'
_chemical_formula_weight         1255.62
_chemical_name_systematic
'Bis(\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-2\k^3^<i>O</i>^1^,<i>N</i>,<i>O</i>^2^)sodiumyttrium chloroform 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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                108.34(3)
_cell_angle_beta                 106.19(3)
_cell_angle_gamma                108.77(3)
_cell_formula_units_Z            2
_cell_length_a                   14.542(3)
_cell_length_b                   15.366(3)
_cell_length_c                   15.487(3)
_cell_measurement_reflns_used    9999
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30.32
_cell_measurement_theta_min      2.287
_cell_volume                     2818.3(18)
_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 0.999
_diffrn_measured_fraction_theta_max 0.994
_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  0.0237
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19548
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_min         1.563
_exptl_absorpt_coefficient_mu    1.385
_exptl_absorpt_correction_T_max  0.8715
_exptl_absorpt_correction_T_min  0.6954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1284
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.188
_refine_diff_density_min         -1.793
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     743
_refine_ls_number_reflns         13529
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0819
_refine_ls_R_factor_gt           0.0614
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0982P)^2^+3.5344P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1615
_refine_ls_wR_factor_ref         0.1746
_reflns_number_gt                10587
_reflns_number_total             13529
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jx3019sup1.cif
_cod_data_source_block           mol5
_cod_depositor_comments
'Adding full bibliography for 2021229--2021233.cif.'
_cod_original_cell_volume        2818.5(13)
_cod_database_code               2021233
_cod_database_fobs_code          2021233
_shelx_estimated_absorpt_t_min   0.706
_shelx_estimated_absorpt_t_max   0.851
_shelx_hkl_checksum              92621
_shelx_res_checksum              62220