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_2311909
_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          '[Mg3 O4 (C7 H7 O)4 (C15 H23 O)2 (C4 H8 O)2]'
_chemical_formula_moiety         'C66 H90 Mg3 O8'
_chemical_formula_sum            'C66 H90 Mg3 O8'
_chemical_formula_weight         1084.30
_chemical_name_systematic
;Bis(2,6-di-<i>tert</i>-butyl-4-methylphenolato)-1\k<i>O</i>,3\k<i>O</i>-
tetrakis(\m-2-methylphenolato)-1:2\k^4^<i>O</i>:<i>O</i>;2:3\k^4^<i>O</i>:<i>O</i>-bis(tetrahydrofuran)-1\k<i>O</i>,3\k<i>O</i>-trimagnesium(II)
;
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 100.3440(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.1969(17)
_cell_length_b                   11.2068(8)
_cell_length_c                   24.3880(17)
_cell_measurement_reflns_used    8057
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.202
_cell_measurement_theta_min      2.757
_cell_volume                     6236.9(8)
_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 0.999
_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  0.0280
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            33975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.996
_diffrn_reflns_theta_min         2.132
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6757
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.155
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2344
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.425
_refine_diff_density_min         -0.295
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         8299
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0489
_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^)+(0.0713P)^2^+3.5524P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1302
_refine_ls_wR_factor_ref         0.1439
_reflns_number_gt                6086
_reflns_number_total             8299
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ky3130sup1.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2311909
_shelx_estimated_absorpt_t_min   0.956
_shelx_estimated_absorpt_t_max   0.980
_shelx_hkl_checksum              66599
_shelx_res_checksum              8069
_shelxl_version_number           2.014