Reactivity of Mg(AlMe<sub>4</sub>)<sub>2</sub> towards neutral tris(pyrazolyl)alkanes.
Kracht, Felix; Stuhl, Christoph; Maichle-Mössmer, Cäcilia; Anwander, Reiner; Dalton transactions (Cambridge, England : 2003) 53 (2024) 19280–19291; doi:10.1039/d4dt02722a

data_7717276
_publ_section_title
;
 Reactivity of Mg(AlMe<sub>4</sub>)<sub>2</sub> towards neutral
 tris(pyrazolyl)alkanes.
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              19280
_journal_page_last               19291
_journal_paper_doi               10.1039/d4dt02722a
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C89.5 H112 Al2 Mg N12'
_chemical_formula_weight         1434.17
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      tetragonal
_space_group_IT_number           122
_space_group_name_Hall           'I -4 2bw'
_space_group_name_H-M_alt        'I -4 2 d'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2024-09-24 deposited with the CCDC.	2024-10-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   34.119(3)
_cell_length_b                   34.119(3)
_cell_length_c                   15.6274(12)
_cell_measurement_reflns_used    9927
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.76
_cell_measurement_theta_min      3.4695
_cell_volume                     18192(3)
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_collection       'Bruker Apex3'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'XT, VERSION 2014/5'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Smart Apex III Duo'
_diffrn_measurement_method       omega/phi-scans
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0670
_diffrn_reflns_av_unetI/netI     0.0487
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            77626
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.350
_diffrn_reflns_theta_min         3.470
_diffrn_source                   Imus-tube
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6664
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.047
_exptl_crystal_description       plate
_exptl_crystal_F_000             6168
_exptl_crystal_size_max          0.263
_exptl_crystal_size_mid          0.259
_exptl_crystal_size_min          0.196
_refine_diff_density_max         0.455
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details
;
 Flack x determined using 3423 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.05(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         11311
_refine_ls_number_restraints     129
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0570
_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^)+(0.0733P)^2^+8.5858P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1290
_refine_ls_wR_factor_ref         0.1392
_reflns_Friedel_coverage         0.875
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                8977
_reflns_number_total             11311
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt02722a2.cif
_cod_data_source_block           4_mo_CS243_0m_sq
_cod_depositor_comments
'Adding full bibliography for 7717265--7717276.cif.'
_cod_original_formula_sum        'C89.50 H112 Al2 Mg N12'
_cod_database_code               7717276
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.978
_shelx_estimated_absorpt_t_max   0.983
_shelx_res_checksum              26231
_shelx_hkl_checksum              80964
_shelx_fab_checksum              20035