Atom economic access to cationic magnesium complexes
Brouillet, Etienne Volcan; Brown, Scott; Kennedy, Alan; Rae, Annabel; Walton, Heather; Robertson, Stuart Duncan; Dalton Transactions  (2023) –; doi:10.1039/D3DT02669H

data_7713888
_publ_section_title
;
 Atom economic access to cationic magnesium complexes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02669H
_journal_year                    2023
_chemical_formula_sum            'C40 H56 Mg N2 O'
_chemical_formula_weight         605.17
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
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_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-08-15 deposited with the CCDC.	2023-09-01 downloaded from the CCDC.
;
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_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      2.8970
_cell_volume                     1779.31(7)
_computing_cell_refinement       CrysalisPro
_computing_data_collection       CrysalisPro
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_computing_publication_material  'SHELXL-2018 in WinGX'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
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_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Synergy-i'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
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_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_source                   'microsource tube'
_exptl_absorpt_coefficient_mu    0.662
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40482
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.51a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.130
_exptl_crystal_description       fragment
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.2
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_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.407
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_parameters     408
_refine_ls_number_reflns         7114
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0428
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0558P)^2^+0.8628P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1149
_refine_ls_wR_factor_ref         0.1189
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6302
_reflns_number_total             7114
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           nacnacMgtol
_cod_database_code               7713888
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              2469