2-Imino-2,3-dihydrobenzoxazole-a useful platform for designing rare- and alkaline earth complexes with variable di- and trianionic O,N,N, ligands.
Basalov, Ivan V.; Kissel, Alexander A.; Nikolaevskaya, Elena N.; Druzhkov, Nikolai O.; Cherkasov, Anton V.; Long, Jérôme; Larionova, Joulia; Fukin, Georgy K.; Trifonov, Alexander A.; Dalton transactions (Cambridge, England : 2003) 51 (2022) 1995–2004; doi:10.1039/d1dt04139h

data_7709299
_publ_section_title
;
 2-Imino-2,3-dihydrobenzoxazole-a useful platform for designing rare- and
 alkaline earth complexes with variable di- and trianionic O,N,N, ligands.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1995
_journal_page_last               2004
_journal_paper_doi               10.1039/d1dt04139h
_journal_volume                  51
_journal_year                    2022
_chemical_formula_moiety         'C40 H71 N3 O3 Si2 Yb, 1.5(C4 H8 O)'
_chemical_formula_sum            'C46 H83 N3 O4.5 Si2 Yb'
_chemical_formula_weight         979.37
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-09-06 deposited with the CCDC.	2021-12-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.070(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.1288(18)
_cell_length_b                   15.8035(18)
_cell_length_c                   22.479(3)
_cell_measurement_reflns_used    6999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.78
_cell_measurement_theta_min      2.21
_cell_volume                     5274.5(11)
_computing_cell_refinement       'Saint 7.34a'
_computing_data_collection       Smart
_computing_data_reduction        'Saint 7.34a'
_computing_structure_refinement  'SHELXL 2018/3'
_computing_structure_solution    'SHELXT 2014/5'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Smart Apex (CCD)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0686
_diffrn_reflns_av_unetI/netI     0.0819
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            36244
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.190
_diffrn_reflns_theta_min         1.882
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.858
_exptl_absorpt_correction_T_max  0.779
_exptl_absorpt_correction_T_min  0.332
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_description       plate
_exptl_crystal_F_000             2056
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_refine_diff_density_max         2.157
_refine_diff_density_min         -0.966
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         11681
_refine_ls_number_restraints     180
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0923
_refine_ls_R_factor_gt           0.0480
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0637P)^2^+5.3934P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1068
_refine_ls_wR_factor_ref         0.1264
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7768
_reflns_number_total             11681
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt04139h2.cif
_cod_data_source_block           ybdadosi
_cod_depositor_comments
'Adding full bibliography for 7709299--7709302.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C46 H83 N3 O4.50 Si2 Yb'
_cod_database_code               7709299
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.654
_shelx_estimated_absorpt_t_max   0.913
_shelx_res_checksum              38396
_shelx_hkl_checksum              27692