Unravelling Nucleophilic Aromatic Substitution Pathways with Bimetallic Nucleophiles
Garçon, Martí; Bakewell, Clare; White, Andrew J. P.; Crimmin, Mark Richard; Chemical Communications  (2019) –; doi:10.1039/C8CC09701A

data_7122829
_publ_section_title
;
 Unravelling Nucleophilic Aromatic Substitution Pathways with Bimetallic
 Nucleophiles
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C8CC09701A
_journal_year                    2019
_chemical_formula_moiety         'C36 H46 Fe Mg N2 O2'
_chemical_formula_sum            'C36 H46 Fe Mg N2 O2'
_chemical_formula_weight         618.91
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
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_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
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_audit_update_record
;
2018-11-02 deposited with the CCDC.
2019-01-14 downloaded from the CCDC.
;
_cell_angle_alpha                86.676(3)
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_cell_angle_gamma                75.409(3)
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_cell_length_c                   21.2440(7)
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_cell_measurement_temperature    173(2)
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_cell_measurement_theta_min      2.8540
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_computing_cell_refinement       'CrysAlisPro, Rigaku OD'
_computing_data_collection       'CrysAlisPro, Rigaku OD'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.0382
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.806
_diffrn_measurement_device_type  'Agilent Xcalibur 3 E'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0187
_diffrn_reflns_av_unetI/netI     0.0486
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.806
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_diffrn_reflns_limit_k_min       -12
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_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            9620
_diffrn_reflns_point_group_measured_fraction_full 0.987
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_diffrn_reflns_theta_max         28.151
_diffrn_reflns_theta_min         2.739
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.510
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_correction_T_min  0.873
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_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            'Pale yellow'
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_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
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_refine_ls_number_reflns         6512
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0416
_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^)+(0.0366P)^2^+0.6824P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.0975
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5189
_reflns_number_total             6512
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_original_cell_volume        1649.36(10)
_cod_database_code               7122829
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              65194