Naphthalene and Anthracene Cobaltates(1-): Useful Storable Sources of an Atomic Cobalt Anion
William W. Brennessel; John E. Ellis; Inorganic Chemistry 51 (2012) 9076–9094; doi:10.1021/ic301240u

data_4330098
_publ_contact_author_address
;
Department of Chemistry
University of Minnesota
207 Pleasant Street SE
Minneapolis, MN 55455
;
_publ_contact_author_email       ellis@umn.edu
_publ_contact_author_name        'John E. Ellis'
_publ_contact_author_phone       1-612-625-6391
_publ_section_title
;
 Naphthalene and Anthracene Cobaltates(1-): Useful Storable Sources of an
 Atomic Cobalt Anion
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9076
_journal_page_last               9094
_journal_paper_doi               10.1021/ic301240u
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'Co F12 P4, K'
_chemical_formula_sum            'Co F12 K P4'
_chemical_formula_weight         449.91
_chemical_name_common            05247
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   notdet
_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                   12.6253(10)
_cell_length_b                   8.5070(7)
_cell_length_c                   10.8490(9)
_cell_measurement_reflns_used    3142
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.23
_cell_volume                     1165.22(16)
_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  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      223(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       'area detector, \w scans per \f'
_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  0.0221
_diffrn_reflns_av_sigmaI/netI    0.0110
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13136
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         2.48
_exptl_absorpt_coefficient_mu    2.512
_exptl_absorpt_correction_T_max  0.4478
_exptl_absorpt_correction_T_min  0.4161
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.565
_exptl_crystal_description       block
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.518
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         1428
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0242
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0200P)^2^+1.2863P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0543
_refine_ls_wR_factor_ref         0.0555
_reflns_number_gt                1336
_reflns_number_total             1428
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301240u_si_001_05.cif
_cod_data_source_block           3
_cod_database_code               4330098