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_7122831
_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         'C60 H68 Fe2 Mg2 N4 O4, 2(C7 H8)'
_chemical_formula_sum            'C74 H84 Fe2 Mg2 N4 O4'
_chemical_formula_weight         1253.77
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                90
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_cell_angle_gamma                90
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_cell_measurement_theta_min      4.0350
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_computing_cell_refinement       'CrysAlisPro, Rigaku OD'
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_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 10.4115
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_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'Agilent Xcalibur PX Ultra A'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.950
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_diffrn_reflns_limit_k_min       -20
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_diffrn_reflns_limit_l_min       -16
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_diffrn_reflns_theta_min         4.060
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
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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            Yellow
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_exptl_crystal_size_mid          0.10
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_refine_ls_extinction_method     none
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0344P)^2^+0.1330P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_total             6459
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_original_cell_volume        3354.98(12)
_cod_database_code               7122831
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              49883