Structural diversity of polynuclear Mg<sub>x</sub>O<sub>y</sub> cores in magnesium phenoxide complexes.
Minyaev, Mikhail E.; Churakov, Andrei V.; Nifant'ev, Ilya E.; Acta crystallographica. Section C, Structural chemistry 73 (2017) 854–861; doi:10.1107/S2053229617012657

data_2311910
_publ_section_title
;
 Structural diversity of polynuclear Mg<sub>x</sub>O<sub>y</sub> cores in
 magnesium phenoxide complexes.
;
_journal_issue                   'Pt 11'
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_page_first              854
_journal_page_last               861
_journal_paper_doi               10.1107/S2053229617012657
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '[Mg4 (C2 H6 N O)6 (C15 H23 O)2]'
_chemical_formula_moiety         'C42 H82 Mg4 N6 O8'
_chemical_formula_sum            'C42 H82 Mg4 N6 O8'
_chemical_formula_weight         896.37
_chemical_name_systematic
Bis(\m~3~-2-aminoethanolato-\k^4^<i>O</i>:<i>O</i>:<i>O</i>,<i>N</i>)tetrakis(\m~2~-2-aminoethanolato-\k^3^<i>O</i>:<i>O</i>,<i>N</i>)bis(2,6-di-<i>tert</i>-butyl-4-methylphenolato\k<i>O</i>)tetramagnesium(II)
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 94.3180(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.9590(5)
_cell_length_b                   20.4643(11)
_cell_length_c                   13.5552(7)
_cell_measurement_reflns_used    9368
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.412
_cell_measurement_theta_min      2.488
_cell_volume                     2478.2(2)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2015)'
_computing_publication_material  'SHELXTL (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEXII area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            27344
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.998
_diffrn_reflns_theta_min         2.280
_exptl_absorpt_coefficient_mu    0.127
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6766
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.425
_refine_diff_density_min         -0.227
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         6587
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0376
_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^)+(0.0643P)^2^+0.5865P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1030
_refine_ls_wR_factor_ref         0.1109
_reflns_number_gt                5354
_reflns_number_total             6587
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ky3130sup1.cif
_cod_data_source_block           III
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2311910
_shelx_estimated_absorpt_t_min   0.969
_shelx_estimated_absorpt_t_max   0.975
_shelx_hkl_checksum              3720
_shelx_res_checksum              5081
_shelxl_version_number           2.014