#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:13:54 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179403 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/00/4330098.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4330098
loop_
_publ_author_name
'William W. Brennessel'
'John E. Ellis'
_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, ω scans per φ'
_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/[σ²(Fo²)+(0.0200P)²+1.2863P] where P=(Fo²+2Fc²)/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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
K1 K 0.30826(5) 0.2500 0.64309(7) 0.04612(19) Uani 1 2 d S .
Co1 Co 0.43795(3) 0.2500 0.18200(3) 0.02100(10) Uani 1 2 d S .
P1 P 0.42806(4) 0.05904(6) 0.29044(5) 0.03125(13) Uani 1 1 d . .
F1 F 0.40780(13) 0.07602(18) 0.43298(12) 0.0528(4) Uani 1 1 d . .
F2 F 0.34094(13) -0.07096(16) 0.27169(14) 0.0558(4) Uani 1 1 d . .
F3 F 0.52185(13) -0.06203(18) 0.30426(15) 0.0600(4) Uani 1 1 d . .
P2 P 0.31414(6) 0.2500 0.06433(7) 0.03737(19) Uani 1 2 d S .
F4 F 0.3276(2) 0.2500 -0.07931(18) 0.0638(6) Uani 1 2 d S .
F5 F 0.23068(13) 0.1139(3) 0.06751(16) 0.0791(6) Uani 1 1 d . .
P3 P 0.57751(8) 0.2574(10) 0.09313(11) 0.0457(6) Uani 0.50 1 d PD -1
F6 F 0.5895(3) 0.2928(11) -0.0457(3) 0.106(4) Uani 0.50 1 d PD -1
F7 F 0.6510(7) 0.1109(11) 0.0792(7) 0.112(3) Uani 0.50 1 d PD -1
F8 F 0.6666(6) 0.3688(13) 0.1356(6) 0.104(3) Uani 0.50 1 d PD -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
F3 K1 F3 71.54(7) 3_656 5_656
F3 K1 F2 96.06(5) 3_656 8_666
F3 K1 F2 137.95(6) 5_656 8_666
F3 K1 F2 137.95(6) 3_656 2
F3 K1 F2 96.06(5) 5_656 2
F2 K1 F2 66.03(7) 8_666 2
F3 K1 F6 136.83(18) 3_656 6_556
F3 K1 F6 150.73(18) 5_656 6_556
F2 K1 F6 59.05(12) 8_666 6_556
F2 K1 F6 67.61(14) 2 6_556
F3 K1 F6 150.73(18) 3_656 4_455
F3 K1 F6 136.83(18) 5_656 4_455
F2 K1 F6 67.61(14) 8_666 4_455
F2 K1 F6 59.05(12) 2 4_455
F6 K1 F6 14.1(4) 6_556 4_455
F3 K1 F1 96.83(5) 3_656 .
F3 K1 F1 62.68(5) 5_656 .
F2 K1 F1 158.76(5) 8_666 .
F2 K1 F1 113.17(4) 2 .
F6 K1 F1 100.34(11) 6_556 .
F6 K1 F1 93.35(12) 4_455 .
F3 K1 F1 62.68(5) 3_656 7_565
F3 K1 F1 96.83(5) 5_656 7_565
F2 K1 F1 113.17(4) 8_666 7_565
F2 K1 F1 158.75(5) 2 7_565
F6 K1 F1 93.35(12) 6_556 7_565
F6 K1 F1 100.34(11) 4_455 7_565
F1 K1 F1 59.25(6) . 7_565
F3 K1 F4 74.24(6) 3_656 1_556
F3 K1 F4 74.24(5) 5_656 1_556
F2 K1 F4 63.71(5) 8_666 1_556
F2 K1 F4 63.71(5) 2 1_556
F6 K1 F4 115.38(9) 6_556 1_556
F6 K1 F4 115.38(9) 4_455 1_556
F1 K1 F4 136.45(5) . 1_556
F1 K1 F4 136.45(5) 7_565 1_556
F3 K1 F5 136.91(5) 3_656 2
F3 K1 F5 67.25(5) 5_656 2
F2 K1 F5 123.00(5) 8_666 2
F2 K1 F5 60.23(4) 2 2
F6 K1 F5 83.48(18) 6_556 2
F6 K1 F5 69.68(18) 4_455 2
F1 K1 F5 53.04(4) . 2
F1 K1 F5 110.08(4) 7_565 2
F4 K1 F5 105.34(3) 1_556 2
F3 K1 F5 67.25(5) 3_656 8_666
F3 K1 F5 136.91(5) 5_656 8_666
F2 K1 F5 60.23(4) 8_666 8_666
F2 K1 F5 123.00(5) 2 8_666
F6 K1 F5 69.68(18) 6_556 8_666
F6 K1 F5 83.48(18) 4_455 8_666
F1 K1 F5 110.08(4) . 8_666
F1 K1 F5 53.04(4) 7_565 8_666
F4 K1 F5 105.34(3) 1_556 8_666
F5 K1 F5 145.68(7) 2 8_666
F3 K1 F7 114.19(12) 3_656 4_455
F3 K1 F7 145.48(17) 5_656 4_455
F2 K1 F7 76.51(17) 8_666 4_455
F2 K1 F7 98.79(13) 2 4_455
F6 K1 F7 31.74(16) 6_556 4_455
F6 K1 F7 40.20(17) 4_455 4_455
F1 K1 F7 82.82(17) . 4_455
F1 K1 F7 61.63(13) 7_565 4_455
F4 K1 F7 140.14(17) 1_556 4_455
F5 K1 F7 93.76(14) 2 4_455
F5 K1 F7 52.31(14) 8_666 4_455
P3 Co1 P3 3.6(5) 7_565 .
P3 Co1 P1 111.1(2) 7_565 7_565
P3 Co1 P1 108.1(2) . 7_565
P3 Co1 P1 108.1(2) 7_565 .
P3 Co1 P1 111.1(2) . .
P1 Co1 P1 107.87(4) 7_565 .
P3 Co1 P2 112.06(5) 7_565 .
P3 Co1 P2 112.06(5) . .
P1 Co1 P2 108.80(2) 7_565 .
P1 Co1 P2 108.79(2) . .
F2 P1 F1 94.47(8) . .
F2 P1 F3 94.49(9) . .
F1 P1 F3 95.08(9) . .
F2 P1 Co1 122.42(6) . .
F1 P1 Co1 120.73(6) . .
F3 P1 Co1 122.49(7) . .
P1 F1 K1 149.48(9) . .
P1 F2 K1 156.75(8) . 2_554
P1 F3 K1 172.15(10) . 5_656
F5 P2 F5 95.35(17) . 7_565
F5 P2 F4 95.46(9) . .
F5 P2 F4 95.46(9) 7_565 .
F5 P2 Co1 120.48(7) . .
F5 P2 Co1 120.48(7) 7_565 .
F4 P2 Co1 122.99(10) . .
P2 F4 K1 169.11(14) . 1_554
P2 F5 K1 144.50(10) . 2_554
F8 P3 F6 95.7(4) . .
F8 P3 F7 94.9(3) . .
F6 P3 F7 90.2(5) . .
F8 P3 Co1 121.0(4) . .
F6 P3 Co1 124.09(18) . .
F7 P3 Co1 122.9(5) . .
P3 F6 K1 114.4(2) . 6_656
P3 F7 K1 98.1(4) . 6_656
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
K1 F3 2.7356(16) 3_656
K1 F3 2.7356(16) 5_656
K1 F2 2.7956(16) 8_666
K1 F2 2.7956(16) 2
K1 F6 2.979(4) 6_556
K1 F6 2.979(4) 4_455
K1 F1 2.9943(16) .
K1 F1 2.9943(16) 7_565
K1 F4 3.022(2) 1_556
K1 F5 3.240(2) 2
K1 F5 3.240(2) 8_666
K1 F7 3.340(9) 4_455
Co1 P3 2.0094(10) 7_565
Co1 P3 2.0094(10) .
Co1 P1 2.0096(6) 7_565
Co1 P1 2.0096(6) .
Co1 P2 2.0183(8) .
P1 F2 1.5729(14) .
P1 F1 1.5740(14) .
P1 F3 1.5765(15) .
F2 K1 2.7955(16) 2_554
F3 K1 2.7356(16) 5_656
P2 F5 1.5657(18) .
P2 F5 1.5657(18) 7_565
P2 F4 1.568(2) .
F4 K1 3.022(2) 1_554
F5 K1 3.240(2) 2_554
P3 F8 1.541(5) .
P3 F6 1.543(4) .
P3 F7 1.561(6) .
F6 K1 2.979(4) 6_656
F7 K1 3.340(9) 6_656
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
P3 Co1 P1 F2 -116.88(15) 7_565 .
P3 Co1 P1 F2 -118.83(17) . .
P1 Co1 P1 F2 122.87(8) 7_565 .
P2 Co1 P1 F2 5.01(8) . .
P3 Co1 P1 F1 124.11(14) 7_565 .
P3 Co1 P1 F1 122.16(17) . .
P1 Co1 P1 F1 3.87(9) 7_565 .
P2 Co1 P1 F1 -113.99(8) . .
P3 Co1 P1 F3 4.06(15) 7_565 .
P3 Co1 P1 F3 2.11(17) . .
P1 Co1 P1 F3 -116.18(8) 7_565 .
P2 Co1 P1 F3 125.95(8) . .
F2 P1 F1 K1 -99.71(17) . .
F3 P1 F1 K1 165.37(16) . .
Co1 P1 F1 K1 32.51(19) . .
F3 K1 F1 P1 -93.29(17) 3_656 .
F3 K1 F1 P1 -158.41(18) 5_656 .
F2 K1 F1 P1 33.7(3) 8_666 .
F2 K1 F1 P1 116.86(16) 2 .
F6 K1 F1 P1 46.9(2) 6_556 .
F6 K1 F1 P1 59.2(2) 4_455 .
F1 K1 F1 P1 -40.82(18) 7_565 .
F4 K1 F1 P1 -167.56(15) 1_556 .
F5 K1 F1 P1 120.56(18) 2 .
F5 K1 F1 P1 -25.07(18) 8_666 .
F7 K1 F1 P1 20.3(2) 4_455 .
F1 P1 F2 K1 155.9(2) . 2_554
F3 P1 F2 K1 -108.6(2) . 2_554
Co1 P1 F2 K1 24.8(3) . 2_554
F2 P1 F3 K1 -129.6(7) . 5_656
F1 P1 F3 K1 -34.7(7) . 5_656
Co1 P1 F3 K1 97.0(7) . 5_656
P3 Co1 P2 F5 119.0(3) 7_565 .
P3 Co1 P2 F5 122.9(3) . .
P1 Co1 P2 F5 -117.72(10) 7_565 .
P1 Co1 P2 F5 -0.44(10) . .
P3 Co1 P2 F5 -122.9(3) 7_565 7_565
P3 Co1 P2 F5 -119.0(3) . 7_565
P1 Co1 P2 F5 0.44(10) 7_565 7_565
P1 Co1 P2 F5 117.72(10) . 7_565
P3 Co1 P2 F4 -1.9(3) 7_565 .
P3 Co1 P2 F4 1.9(3) . .
P1 Co1 P2 F4 121.36(2) 7_565 .
P1 Co1 P2 F4 -121.36(2) . .
F5 P2 F4 K1 47.96(8) . 1_554
F5 P2 F4 K1 -47.96(8) 7_565 1_554
Co1 P2 F4 K1 180.0 . 1_554
F5 P2 F5 K1 -154.72(10) 7_565 2_554
F4 P2 F5 K1 109.25(17) . 2_554
Co1 P2 F5 K1 -24.5(2) . 2_554
P3 Co1 P3 F8 -134.4(5) 7_565 .
P1 Co1 P3 F8 15.1(5) 7_565 .
P1 Co1 P3 F8 -103.1(5) . .
P2 Co1 P3 F8 134.9(4) . .
P3 Co1 P3 F6 102.4(7) 7_565 .
P1 Co1 P3 F6 -108.2(6) 7_565 .
P1 Co1 P3 F6 133.7(6) . .
P2 Co1 P3 F6 11.7(7) . .
P3 Co1 P3 F7 -13.8(4) 7_565 .
P1 Co1 P3 F7 135.6(4) 7_565 .
P1 Co1 P3 F7 17.4(4) . .
P2 Co1 P3 F7 -104.5(4) . .
F8 P3 F6 K1 53.7(6) . 6_656
F7 P3 F6 K1 -41.3(6) . 6_656
Co1 P3 F6 K1 -172.4(4) . 6_656
F8 P3 F7 K1 -63.0(4) . 6_656
F6 P3 F7 K1 32.8(4) . 6_656
Co1 P3 F7 K1 164.78(15) . 6_656
