The dinuclear scandium(III) cyclooctatetraenyl chloride complex di-μ-chlorido-bis[(η^8^-cyclooctatetraene)(tetrahydrofuran-κ<i>O</i>)scandium(III)]
Zhou, Zheng; Greenough, Joshua; Wei, Zheng; Petrukhina, Marina A.; Acta Crystallographica Section C 73 (2017) 420–423; doi:10.1107/S2053229617005678

data_2020797
_publ_section_title
;
 The dinuclear scandium(III) cyclooctatetraenyl chloride complex
 di-\m-chlorido-bis[(\h^8^-cyclooctatetraene)(tetrahydrofuran-\k<i>O</i>)scandium(III)]
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_journal_coeditor_code           YP3133
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              420
_journal_page_last               423
_journal_paper_doi               10.1107/S2053229617005678
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '[Sc2 (C8 H8)2 Cl2 (C4 H8 O1)2]'
_chemical_formula_moiety         'C24 H32 Cl2 O2 Sc2'
_chemical_formula_sum            'C24 H32 Cl2 O2 Sc2'
_chemical_formula_weight         513.31
_chemical_name_systematic
Di-\m-chlorido-bis[(\h^8^-cyclooctatetraene)(tetrahydrofuran-\k<i>O</i>)scandium(III)]
_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   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 111.349(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
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_cell_length_b                   10.7540(7)
_cell_length_c                   12.2892(7)
_cell_measurement_reflns_used    3993
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.16
_cell_measurement_theta_min      3.01
_cell_volume                     1148.72(12)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
XSHELL (Bruker, 2016)
;
_computing_publication_material
;
APEX3 (Bruker, 2016), <i>XPREP</i> (Bruker, 2016)
and <i>XCIF</i> (Bruker, 2016)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'omega and phi 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  0.0578
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11306
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.172
_diffrn_reflns_theta_min         3.013
_exptl_absorpt_coefficient_mu    0.842
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.8955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_description       rod
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
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_refine_diff_density_min         -0.407
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         3102
_refine_ls_number_restraints     104
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_gt           0.0470
_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^)+(0.0197P)^2^+1.0743P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0733
_refine_ls_wR_factor_ref         0.0808
_reflns_number_gt                2298
_reflns_number_total             3102
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yp3133sup1.cif
_cod_data_source_block           I
_cod_database_code               2020797
_shelx_estimated_absorpt_t_min   0.863
_shelx_estimated_absorpt_t_max   0.967
_shelx_hkl_checksum              90844
_shelx_res_checksum              57585
_cod_database_fobs_code 2020797