Mechanistic study of carboxylic acid and phosphate ester cleavage by oximate metal complexes surpassing the limiting reactivity of highly basic free oximate anions.
Lugo-González, José Carlos; Gómez-Tagle, Paola; Flores-Alamo, Marcos; Yatsimirsky, Anatoly K.; Dalton transactions (Cambridge, England : 2003) 49 (2020) 2452–2467; doi:10.1039/c9dt04733f

data_7703300
_publ_section_title
;
 Mechanistic study of carboxylic acid and phosphate ester cleavage by
 oximate metal complexes surpassing the limiting reactivity of highly
 basic free oximate anions.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2452
_journal_page_last               2467
_journal_paper_doi               10.1039/c9dt04733f
_journal_volume                  49
_journal_year                    2020
_chemical_absolute_configuration syn
_chemical_formula_sum            'C20 H30 Cd N8 O8'
_chemical_formula_weight         622.92
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
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;
2019-12-11 deposited with the CCDC.	2020-01-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.2439(7)
_cell_length_b                   13.6597(8)
_cell_length_c                   16.4470(12)
_cell_measurement_reflns_used    3832
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      29.367
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
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        CrysAlisPro, Agilent Technologies,
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        (compiled Aug  2 2013,16:46:58)
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        CrysAlisPro, Agilent Technologies,
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        (compiled Aug  2 2013,16:46:58)
;
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          'Ortep-3 for Windows (Farrugia, 1997)'
      L. J. Farrugia, J. Appl. Crystallogr., 1997, 30, 565.
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        'WinGX publication routines (Farrugia, 1999)'				 
	L. J. Farrugia, J. Appl. Crystallogr., 1999, 32, 837-838.
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;
      'SHELXS-2014 (Sheldrick, 2015)'
      Sheldrick, G. M. (2015). Acta Cryst. C71, 3--8.
;
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;
      'SHELXS-2014 (Sheldrick, 2015)'
      Sheldrick, G. M. (2015). Acta Cryst. A71, 3--8.
;
_diffrn_ambient_temperature      130(2)
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_diffrn_orient_matrix_UB_11      -0.0610813
_diffrn_orient_matrix_UB_12      -0.011814
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_diffrn_orient_matrix_UB_22      -0.0111062
_diffrn_orient_matrix_UB_23      0.0417549
_diffrn_orient_matrix_UB_31      -0.012526
_diffrn_orient_matrix_UB_32      0.0493055
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_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_number            8710
_diffrn_reflns_point_group_measured_fraction_full 0.946
_diffrn_reflns_point_group_measured_fraction_max 0.767
_diffrn_reflns_theta_full        25.242
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_exptl_absorpt_coefficient_mu    0.926
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;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.638
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_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.769
_refine_diff_density_min         -0.722
_refine_diff_density_rms         0.088
_refine_ls_abs_structure_details
;
 Flack x determined using 1756 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.027(18)
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         5445
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0358
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0221P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0615
_refine_ls_wR_factor_ref         0.0646
_reflns_Friedel_coverage         0.581
_reflns_Friedel_fraction_full    0.879
_reflns_Friedel_fraction_max     0.638
_reflns_number_gt                5060
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt04733f2.cif
_cod_data_source_block           CCDC-CdL4b-111
_cod_depositor_comments          'Adding full bibliography for 7703300.cif.'
_cod_database_code               7703300
_shelx_estimated_absorpt_t_min   0.744
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_shelx_res_checksum              91912