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_2021143
_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_moiety         'C17 H14'
_chemical_formula_sum            'C17 H14'
_chemical_formula_weight         218.28
_chemical_name_systematic
;
1,4-Diphenylcyclopenta-1,3-diene
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 94.3520(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.3278(5)
_cell_length_b                   5.9440(4)
_cell_length_c                   26.6551(18)
_cell_measurement_reflns_used    7599
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      28.20
_cell_measurement_theta_min      2.79
_cell_volume                     1157.65(14)
_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
;
SIR2002 (Burla <i>et al</i>, 2003)
;
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.970
_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  0.0828
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            13442
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.283
_diffrn_reflns_theta_min         1.532
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  0.9854
_exptl_absorpt_correction_T_min  0.8287
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2003)
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.319
_refine_diff_density_min         -0.252
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         2788
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0444
_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^)+(0.0704P)^2^+0.2815P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1211
_refine_ls_wR_factor_ref         0.1279
_reflns_number_gt                2406
_reflns_number_total             2788
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            qf3011sup1.cif
_cod_data_source_block           3a
_cod_database_code               2021143
_cod_database_fobs_code          2021143
_shelx_estimated_absorpt_t_min   0.959
_shelx_estimated_absorpt_t_max   0.986
_shelx_hkl_checksum              67303
_shelx_res_checksum              1091