(2.2.2-Cryptand)potassium tetrakis(η^2^-ethylene)cobaltate({-}I)
Brennessel, William W.; Ellis, John E.; Acta Crystallographica Section E 68 (2012) m1257–m1258; doi:10.1107/S1600536812038287

data_2236640
_publ_section_title
;
 (2.2.2-Cryptand)potassium tetrakis(\h^2^-ethylene)cobaltate({-}I)
;
_journal_coeditor_code           SU2495
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1257
_journal_page_last               m1258
_journal_paper_doi               10.1107/S1600536812038287
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[K (C18 H36 N2 O6)] [Co (C2 H4)4]'
_chemical_formula_moiety         'C18 H36 K N2 O6 +, C8 H16 Co -'
_chemical_formula_sum            'C26 H52 Co K N2 O6'
_chemical_formula_weight         586.73
_chemical_name_common
;
(2.2.2-Cryptand)potassium tetrakis(\h^2^-ethylene)cobaltate(-I)
;
_chemical_name_systematic
;
(4,7,13,16,21,24-Hexaoxa-1,10-diazabicyclo[8.8.8]hexacosane)potassium
tetrakis(\h^2^-ethylene)cobaltate(-I)
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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            8
_cell_length_a                   25.836(3)
_cell_length_b                   10.4820(12)
_cell_length_c                   22.544(3)
_cell_measurement_reflns_used    3744
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      2.28
_cell_volume                     6105.2(13)
_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  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Siemens SMART CCD Platform'
_diffrn_measurement_method       '\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  0.0556
_diffrn_reflns_av_sigmaI/netI    0.0410
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            45000
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    0.737
_exptl_absorpt_correction_T_max  0.8912
_exptl_absorpt_correction_T_min  0.7094
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2528
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.306
_refine_diff_density_min         -0.306
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     414
_refine_ls_number_reflns         7010
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0350
_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^)+(0.0242P)^2^+2.9795P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0645
_refine_ls_wR_factor_ref         0.0734
_reflns_number_gt                4825
_reflns_number_total             7010
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            su2495.cif
_cod_data_source_block           I
_cod_original_cell_volume        6105.4(12)
_cod_database_code               2236640
_cod_database_fobs_code          2236640