An unsymmetrical dinuclear scandium complex comprising salophen ligands [H~2~salophen = <i>N</i>,<i>N</i>'-bis(salicylidene)-1,2-phenylenediamine]
Lorenz, Volker; Liebing, Phil; Hilfert, Liane; Busse, Sabine; Edelmann, Frank T.; Acta Crystallographica Section E 75 (2019) 175–178; doi:10.1107/S2056989019000094

data_2242799
_publ_section_title
;
 An unsymmetrical dinuclear scandium complex comprising salophen ligands
 [H~2~salophen =
 <i>N</i>,<i>N</i>'-bis(salicylidene)-1,2-phenylenediamine]
;
_journal_coeditor_code           ZL2746
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              175
_journal_page_last               178
_journal_paper_doi               10.1107/S2056989019000094
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '[Sc2 (C20 H14 N2 O2)2 (N O3)2 (C2 H6 O1)]'
_chemical_formula_moiety         'C42 H34 N6 O11 Sc2'
_chemical_formula_sum            'C42 H34 N6 O11 Sc2'
_chemical_formula_weight         888.67
_chemical_name_systematic
(Ethanol-\k<i>O</i>)bis(nitrato-\k^2^<i>O</i>,<i>O</i>'){\m-2,2'-[1,2-phenylenebis(nitrilomethanylylidene)]diphenolato-\k^4^<i>N</i>,<i>N</i>',<i>O</i>,<i>O</i>':\k^2^<i>O</i>,<i>O</i>'}{2,2'-[1,2-phenylenebis(nitrilomethanylylidene)]diphenolato-\k^4^<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>'}discandium
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.6092(3)
_cell_length_b                   21.5880(7)
_cell_length_c                   26.5297(7)
_cell_measurement_reflns_used    25274
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.079
_cell_measurement_theta_min      1.887
_cell_volume                     7794.3(4)
_computing_cell_refinement
;
X-Area (Stoe & Cie, 2002)
;
_computing_data_collection
;
X-Area (Stoe & Cie, 2002)
;
_computing_data_reduction
;
X-Area and X-Red (Stoe & Cie, 2002)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 1999)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR-97 (Altomare <i>et al.</i>,  1999)
;
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0642
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            25118
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.928
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.421
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_description       plate
_exptl_crystal_F_000             3664
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.249
_refine_diff_density_min         -0.336
_refine_ls_extinction_coef       0.00110(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
<i>SHELXL2018/3</i> (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     555
_refine_ls_number_reflns         6849
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0451
_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^)+(0.0448P)^2^+1.8222P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0900
_refine_ls_wR_factor_ref         0.0984
_reflns_number_gt                5105
_reflns_number_total             6849
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zl2746sup1.cif
_cod_data_source_block           I
_cod_database_code               2242799
_cod_database_fobs_code          2242799
_shelx_estimated_absorpt_t_min   0.877
_shelx_estimated_absorpt_t_max   0.963
_shelx_hkl_checksum              44389
_shelx_res_checksum              64750