Steric control of Mg-Mg bond formation <i>vs.</i> N<sub>2</sub> activation in the reduction of bulky magnesium diamide complexes.
Mondal, Rahul; Evans, Matthew J.; Nguyen, Dat T.; Rajeshkumar, Thayalan; Maron, Laurent; Jones, Cameron; Chemical communications (Cambridge, England) 60 (2024) 1016–1019; doi:10.1039/d3cc05787a

data_7132518
_publ_section_title
;
 Steric control of Mg-Mg bond formation <i>vs.</i> N<sub>2</sub>
 activation in the reduction of bulky magnesium diamide complexes.
;
_journal_issue                   8
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              1016
_journal_page_last               1019
_journal_paper_doi               10.1039/d3cc05787a
_journal_volume                  60
_journal_year                    2024
_chemical_formula_sum            'C130 H162 K2 Mg2 N4 O4'
_chemical_formula_weight         1971.45
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-11-22 deposited with the CCDC.	2023-12-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 144.652(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   58.863(2)
_cell_length_b                   9.92670(10)
_cell_length_c                   34.1523(12)
_cell_measurement_reflns_used    38614
_cell_measurement_temperature    123.01(10)
_cell_measurement_theta_max      79.1520
_cell_measurement_theta_min      4.4290
_cell_volume                     11545(2)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      123.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'w/ scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0855
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       72
_diffrn_reflns_limit_h_min       -74
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            110724
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.208
_diffrn_reflns_theta_min         4.476
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.238
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.70a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.134
_exptl_crystal_description       block
_exptl_crystal_F_000             4256
_exptl_crystal_size_max          0.127
_exptl_crystal_size_mid          0.062
_exptl_crystal_size_min          0.042
_refine_diff_density_max         0.319
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     711
_refine_ls_number_reflns         12367
_refine_ls_number_restraints     250
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0468
_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^)+(0.0452P)^2^+12.8323P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1127
_refine_ls_wR_factor_ref         0.1165
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11057
_reflns_number_total             12367
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cc05787a2.cif
_cod_data_source_block           cj1634
_cod_depositor_comments
'Adding full bibliography for 7132515--7132520.cif.'
_cod_original_cell_volume        11545.2(14)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7132518
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              98037
_shelx_hkl_checksum              38207