Bis[2-(dimethylamino-κ<i>N</i>)-α,α-diphenylbenzenemethanolato-κ<i>O</i>](tetrahydrofuran-κ<i>O</i>)magnesium(II)
Al-Masri, Harbi Tomah; IUCrData 4 (2019) x191412–; doi:10.1107/S2414314619014123

data_1552552
_publ_section_title
;
 Bis[2-(dimethylamino-\k<i>N</i>)-\a,\a-diphenylbenzenemethanolato-\k<i>O</i>](tetrahydrofuran-\k<i>O</i>)magnesium(II)
;
_journal_coeditor_code           WM4115
_journal_issue                   10
_journal_name_full               IUCrData
_journal_page_first              x191412
_journal_paper_doi               10.1107/S2414314619014123
_journal_volume                  4
_journal_year                    2019
_chemical_formula_iupac          '[Mg (C21 H20 N O2)2 (C4 H8 O)]'
_chemical_formula_moiety         'C46 H48 Mg N2 O3'
_chemical_formula_sum            'C46 H48 Mg N2 O3'
_chemical_formula_weight         701.17
_chemical_name_systematic
Bis[2-(dimethylamino-\k<i>N</i>)-\a,\a-diphenylbenzenemethanolato-\k<i>O</i>](tetrahydrofuran-\k<i>O</i>)magnesium(II)
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                66.375(4)
_cell_angle_beta                 89.911(4)
_cell_angle_gamma                81.735(4)
_cell_formula_units_Z            2
_cell_length_a                   9.5014(15)
_cell_length_b                   13.801(2)
_cell_length_c                   15.834(3)
_cell_measurement_reflns_used    6887
_cell_measurement_temperature    208(2)
_cell_measurement_theta_max      23.25
_cell_measurement_theta_min      1.41
_cell_volume                     1878.9(5)
_computing_cell_refinement
;
SAINT (Bruker, 2007)
;
_computing_data_collection
;
SMART (Bruker, 2007)
;
_computing_data_reduction
;
SAINT (Bruker, 2007)
;
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 2012)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      208(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker SMART APEX area detector'
_diffrn_measurement_method       'Phi and omega scans'
_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  0.0606
_diffrn_reflns_av_sigmaI/netI    0.1245
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6887
_diffrn_reflns_theta_full        23.25
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  0.9927
_exptl_absorpt_correction_T_min  0.9894
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Sheldrick, 1996)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             748
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.599
_refine_diff_density_min         -0.328
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         5408
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.1618
_refine_ls_R_factor_gt           0.0866
_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^)+(0.1205P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2172
_refine_ls_wR_factor_ref         0.2500
_reflns_number_gt                2783
_reflns_number_total             5408
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            wm4115sup1.cif
_cod_data_source_block           I
_cod_database_code               1552552