A tetranuclear magnesium hydride cluster with a four-coordinate hydride in near square-planar geometry.
Seifert, Fabian; Görls, Helmar; Kupfer, Stephan; Kretschmer, Robert; Chemical communications (Cambridge, England) 59 (2023) 7627–7630; doi:10.1039/d3cc01608k

data_7131735
_publ_section_title
;
 A tetranuclear magnesium hydride cluster with a four-coordinate hydride
 in near square-planar geometry.
;
_journal_issue                   49
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              7627
_journal_page_last               7630
_journal_paper_doi               10.1039/d3cc01608k
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety         'C66 H96 Mg4 N4 O4'
_chemical_formula_sum            'C66 H96 Mg4 N4 O4'
_chemical_formula_weight         1106.70
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-03-22 deposited with the CCDC.	2023-05-23 downloaded from the CCDC.
;
_cell_angle_alpha                104.510(1)
_cell_angle_beta                 97.671(1)
_cell_angle_gamma                91.644(2)
_cell_formula_units_Z            2
_cell_length_a                   8.6237(2)
_cell_length_b                   16.2380(4)
_cell_length_c                   23.7002(7)
_cell_measurement_reflns_used    40474
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      27.482
_cell_measurement_theta_min      1.375
_cell_volume                     3177.49(14)
_computing_cell_refinement       DENZO
_computing_data_collection       COLLECT
_computing_data_reduction        DENZO
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi + omega - scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_unetI/netI     0.0612
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            40474
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         1.375
_exptl_absorpt_coefficient_mu    0.106
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_crystal_colour            light_yellow
_exptl_crystal_density_diffrn    1.157
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.092
_exptl_crystal_size_mid          0.064
_exptl_crystal_size_min          0.062
_refine_diff_density_max         0.555
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     769
_refine_ls_number_reflns         14414
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.1045
_refine_ls_R_factor_gt           0.0736
_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^)+(0.0265P)^2^+4.9077P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1413
_refine_ls_wR_factor_ref         0.1571
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10820
_reflns_number_total             14414
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cc01608k2.cif
_cod_data_source_block           FO7417_(BODDI)2(MgH)4_b
_cod_depositor_comments
'Adding full bibliography for 7131734--7131735.cif.'
_cod_original_cell_volume        3177.48(14)
_cod_database_code               7131735
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.990
_shelx_estimated_absorpt_t_max   0.993
_shelx_res_checksum              65985
_shelx_hkl_checksum              98340