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_7709300
_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
'C42 H73 N2 O5 Si Y, 0.5(C6 H14), 0.5(C4 H8 O)'
_chemical_formula_sum            'C47 H84 N2 O5.5 Si Y'
_chemical_formula_weight         882.16
_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'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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_audit_update_record
;
2020-09-06 deposited with the CCDC.	2021-12-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_length_c                   18.7593(3)
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.6149
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_cell_volume                     4989.99(12)
_computing_cell_refinement       'CrysAlis Pro 1.171.35.19'
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_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku OD Xcalibur (CCD)'
_diffrn_measurement_method       '\w scans'
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_diffrn_reflns_point_group_measured_fraction_full 0.998
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_exptl_absorpt_correction_T_min  0.871
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis Pro 1.171.35.19. Empirical absorption correction
using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
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_exptl_crystal_description       prism
_exptl_crystal_F_000             1908
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_exptl_crystal_size_mid          0.200
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_refine_ls_number_reflns         14579
_refine_ls_number_restraints     235
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0881
_refine_ls_R_factor_gt           0.0556
_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^)+(0.0474P)^2^+4.7726P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1118
_refine_ls_wR_factor_ref         0.1240
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10646
_reflns_number_total             14579
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt04139h2.cif
_cod_data_source_block           ydadosi
_cod_depositor_comments
'Adding full bibliography for 7709299--7709302.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C47 H84 N2 O5.50 Si Y'
_cod_database_code               7709300
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.708
_shelx_estimated_absorpt_t_max   0.790
_shelx_res_checksum              22584
_shelx_hkl_checksum              70983