Magnesium and potassium scorpionate complexes based on dihydrobis(pyrazolyl)borate.
Loroño-González, Marcos A; Loroño-González, Daniel J; Acta crystallographica. Section C, Structural chemistry 81 (2025) 131–139; doi:10.1107/S2053229625000750

data_2312754
_publ_section_title
;
 Magnesium and potassium scorpionate complexes based on
 dihydrobis(pyrazolyl)borate.
;
_journal_coeditor_code           UX3011
_journal_issue                   'Pt 3'
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_page_first              131
_journal_page_last               139
_journal_paper_doi               10.1107/S2053229625000750
_journal_volume                  81
_journal_year                    2025
_chemical_compound_source        'synthesised by authors, see text'
_chemical_formula_iupac          '[Mg (C6 H8 B1 N4) (C4 H8 O)3] (C28 H28 B)'
_chemical_formula_moiety         'C18 H32 B Mg N4 O3, C28 H28 B'
_chemical_formula_sum            'C46 H60 B2 Mg N4 O3'
_chemical_formula_weight         762.91
_chemical_name_systematic
'[Dihydridobis(pyrazol-1-yl)borato-\k^2^<i>N</i>,<i>N</i>']tris(tetrahydrofuran-\k<i>O</i>)magnesium(II) tetrabenzylborate'
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 111.012(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.567(2)
_cell_length_b                   23.718(4)
_cell_length_c                   15.746(3)
_cell_measurement_reflns_used    4734
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.5
_cell_volume                     4381.2(13)
_computing_cell_refinement
;
SAINT (Bruker, 2002)
;
_computing_data_collection
;
SMART (Bruker, 2001)
;
_computing_data_reduction
;
SAINT (Bruker, 2002)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 1994)
;
_computing_publication_material
;
PLATON (Spek, 2020)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2018 (Sheldrick, 2018)
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0650
_diffrn_reflns_av_sigmaI/netI    0.0887
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            24686
_diffrn_reflns_theta_full        26.41
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         1.63
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 1996)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.157
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.35
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_parameters     545
_refine_ls_number_reflns         8972
_refine_ls_number_restraints     107
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.1524
_refine_ls_R_factor_gt           0.0949
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0683P)^2^+ 2.94073P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1827
_refine_ls_wR_factor_ref         0.2049
_reflns_number_gt                5690
_reflns_number_total             8972
_reflns_threshold_expression     I>2s(I)
_cod_data_source_file            ux3011sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
'Adding full bibliography for 2312754--2312755.cif.'
_cod_original_cell_volume        4381.1(13)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2312754
_cod_database_fobs_code          2312754
_shelx_hkl_checksum              36693
_shelx_res_checksum              43274