Grignard reagents as deprotonation agents for oxazoline-amido-phenolate ligands: structural and catalytic implications with the role of halogen ions.
Chen, Ming-Tsz; Wu, Pei-Zheng; Liao, Chi-Chung; Hung, Kai-Wei; Shen, Pin-Chi; Dalton transactions (Cambridge, England : 2003) 53 (2024) 738–745; doi:10.1039/d3dt03733a

data_7714641
_publ_section_title
;
 Grignard reagents as deprotonation agents for oxazoline-amido-phenolate
 ligands: structural and catalytic implications with the role of halogen
 ions.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              738
_journal_page_last               745
_journal_paper_doi               10.1039/d3dt03733a
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C50 H68 I2 Mg2 N4 O8'
_chemical_formula_sum            'C50 H68 I2 Mg2 N4 O8'
_chemical_formula_weight         1155.50
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-09-23 deposited with the CCDC.	2023-12-07 downloaded from the CCDC.
;
_cell_angle_alpha                109.499(7)
_cell_angle_beta                 98.510(7)
_cell_angle_gamma                94.697(7)
_cell_formula_units_Z            2
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_cell_length_b                   13.949(3)
_cell_length_c                   20.580(5)
_cell_measurement_reflns_used    9889
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.50
_cell_measurement_theta_min      2.93
_cell_volume                     2540.7(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.980
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_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_av_unetI/netI     0.0524
_diffrn_reflns_Laue_measured_fraction_full 0.980
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_diffrn_reflns_limit_h_min       -11
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_diffrn_reflns_limit_k_min       -17
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_diffrn_reflns_number            42609
_diffrn_reflns_point_group_measured_fraction_full 0.980
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.631
_diffrn_reflns_theta_min         2.766
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.318
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_exptl_absorpt_process_details
; 
CrysAlis RED, Oxford Diffraction Ltd., 
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) 
(compiled Jun 10 2008,16:49:55) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Parallelepied
_exptl_crystal_F_000             1180
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
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_exptl_transmission_factor_min   0.6621
_refine_diff_density_max         2.435
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         10258
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0628
_refine_ls_shift/su_max          0.048
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0562P)^2^+26.6386P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1502
_refine_ls_wR_factor_ref         0.1681
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8091
_reflns_number_total             10258
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt03733a2.cif
_cod_data_source_block           mo_mt52_0m
_cod_depositor_comments
'Adding full bibliography for 7714640--7714642.cif.'
_cod_database_code               7714641
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.693
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_shelx_res_checksum              89715