(2.2.2-Cryptand)potassium tetracarbonylcobaltate({-}I)
Brennessel, William W.; Ellis, John E.; Acta Crystallographica Section E 70 (2014) m180–; doi:10.1107/S1600536814006758

data_2239353
_publ_section_title
;
 (2.2.2-Cryptand)potassium tetracarbonylcobaltate({-}I)
;
_journal_coeditor_code           NK2222
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m180
_journal_paper_doi               10.1107/S1600536814006758
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[K (C18 H36 N2 O6)] [Co (C O)4]'
_chemical_formula_moiety         'C18 H36 K N2 O6 +, C4 Co O4 -'
_chemical_formula_sum            'C22 H36 Co K N2 O10'
_chemical_formula_weight         586.56
_chemical_name_common            1102
_chemical_name_systematic
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(2.2.2-Cryptand)potassium tetracarbonylcobaltate(-I)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 91.536(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.3611(18)
_cell_length_b                   12.022(2)
_cell_length_c                   25.358(5)
_cell_measurement_reflns_used    3996
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.62
_cell_measurement_theta_min      2.34
_cell_volume                     2852.7(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  'SHELXL2014 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART CCD platform'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0579
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            14351
_diffrn_reflns_theta_full        25.028
_diffrn_reflns_theta_max         25.074
_diffrn_reflns_theta_min         1.607
_exptl_absorpt_coefficient_mu    0.799
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5212
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2012)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_description       block
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.233
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.918
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         5046
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.918
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0400
_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^)+(0.0428P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0850
_refine_ls_wR_factor_ref         0.0931
_reflns_number_gt                3551
_reflns_number_total             5046
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            nk2222sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        2852.8(9)
_cod_database_code               2239353
_cod_database_fobs_code          2239353
_shelx_estimated_absorpt_t_min   0.796
_shelx_estimated_absorpt_t_max   0.896
_shelx_hkl_checksum              31975
_shelx_res_checksum              82198
_shelxl_version_number           2.014