(1,4,7,10,13,16-Hexaoxacyclooctadecane-κ^6^<i>O</i>)bis(tetrahydrofuran-κ<i>O</i>)potassium bis[(1,2,3,4-η)-anthracene]cobalt({-}I) tetrahydrofuran monosolvate
He, Haiyan; Klein, Wilhelm; Fässler, Thomas F.; Acta Crystallographica Section E 70 (2014) m9–m10; doi:10.1107/S1600536813032510

data_2239112
_publ_section_title
;
 (1,4,7,10,13,16-Hexaoxacyclooctadecane-\k^6^<i>O</i>)bis(tetrahydrofuran-\k<i>O</i>)potassium
 bis[(1,2,3,4-\h)-anthracene]cobalt({-}I) tetrahydrofuran monosolvate
;
_journal_coeditor_code           HG5364
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m9
_journal_page_last               m10
_journal_paper_doi               10.1107/S1600536813032510
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac
'[K (C12 H24 O6) (C4 H8 O)2] [Co (C14 H10)2], C4 H8 O'
_chemical_formula_moiety         'C20 H40 K O8 +, C28 H20 Co -, C4 H8 O'
_chemical_formula_sum            'C52 H68 Co K O9'
_chemical_formula_weight         935.09
_chemical_name_systematic
;(1,4,7,10,13,16-Hexaoxacyclooctadecane-\k^6^<i>O</i>)bis(tetrahydrofuran-\k<i>O</i>)potassium bis[(1,2,3,4-\h)-anthracene]cobalt(-I) tetrahydrofuran
monosolvate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.0428(10)
_cell_length_b                   13.3557(10)
_cell_length_c                   27.4939(17)
_cell_measurement_reflns_used    8368
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      37.0027
_cell_measurement_theta_min      2.9588
_cell_volume                     4789.3(6)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2009)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2009)
;
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2012)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 16.0238
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur 3'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1048
_diffrn_reflns_av_sigmaI/netI    0.1718
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            62002
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    0.501
_exptl_absorpt_correction_T_max  0.975
_exptl_absorpt_correction_T_min  0.787
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            brown-black
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1992
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.955
_refine_diff_density_min         -0.372
_refine_ls_abs_structure_details 'Flack (1983), 4164 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.005(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.765
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         9364
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.765
_refine_ls_R_factor_all          0.1157
_refine_ls_R_factor_gt           0.0454
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0282P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0668
_refine_ls_wR_factor_ref         0.0758
_reflns_number_gt                4717
_reflns_number_total             9364
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            hg5364sup1.cf
_cod_data_source_block           I
_cod_database_code               2239112
_cod_database_fobs_code          2239112