Scandium complexes with the tetraphenylethylene and anthracene dianions
Ellis, John E.; Minyaev, Mikhail E.; Nifant'ev, Ilya E.; Churakov, Andrei V.; Acta Crystallographica Section C 74 (2018) 769–781; doi:10.1107/S2053229618007295

data_2021142
_publ_section_title
;
 Scandium complexes with the tetraphenylethylene and anthracene dianions
;
_journal_coeditor_code           QF3011
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              769
_journal_page_last               781
_journal_paper_doi               10.1107/S2053229618007295
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac
'[Na (C4 H8 O)2 (C12 H24 O6)] [Sc (C26 H20)2], 2C4 H8 O'
_chemical_formula_moiety         'C20 H40 Na O8 +, C52 H40 Sc -, 2(C4 H8 O)'
_chemical_formula_sum            'C80 H96 Na O10 Sc'
_chemical_formula_weight         1285.51
_chemical_name_systematic
;
(18-Crown-6)bis(tetrahydrofuran-\k<i>O</i>)sodium
bis(\h^6^-1,1,2,2-tetraphenylethenediyl)scandium(III) tetrahydrofuran
disolvate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                84.507(2)
_cell_angle_beta                 88.508(2)
_cell_angle_gamma                84.033(2)
_cell_formula_units_Z            2
_cell_length_a                   12.6071(18)
_cell_length_b                   14.764(2)
_cell_length_c                   18.585(3)
_cell_measurement_reflns_used    4092
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.76
_cell_measurement_theta_min      2.20
_cell_volume                     3424.3(9)
_computing_cell_refinement
;
SAINT (Bruker, 2003)
;
_computing_data_collection
;
SMART (Bruker, 2003)
;
_computing_data_reduction
;
SAINT (Bruker, 2003)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2017 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'SMART Platform CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0733
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            32161
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.101
_exptl_absorpt_coefficient_mu    0.174
_exptl_absorpt_correction_T_max  0.9673
_exptl_absorpt_correction_T_min  0.8686
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2003)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.400
_refine_diff_density_min         -0.482
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     860
_refine_ls_number_reflns         11986
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1560
_refine_ls_R_factor_gt           0.0738
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0778P)^2^+1.9339P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1565
_refine_ls_wR_factor_ref         0.1834
_reflns_number_gt                6407
_reflns_number_total             11986
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            qf3011sup1.cif
_cod_data_source_block           1b
_cod_original_cell_volume        3424.2(9)
_cod_database_code               2021142
_shelx_estimated_absorpt_t_min   0.934
_shelx_estimated_absorpt_t_max   0.958
_shelx_hkl_checksum              3595
_shelx_res_checksum              26482
_cod_database_fobs_code 2021142