#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:58:04 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179908 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/04/7020498.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_7020498
loop_
_publ_author_name
'Armstrong, Jennifer A.'
'Williams, Edward R.'
'Weller, Mark T.'
_publ_section_title
;
 Cobalt(ii) fluorophosphate frameworks.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14180
_journal_page_last               14187
_journal_paper_doi               10.1039/c2dt31734f
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'Co2 F4 Li O10 P4'
_chemical_formula_weight         484.68
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2012-06-08 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 123.059(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.9823(5)
_cell_length_b                   12.7987(4)
_cell_length_c                   8.9323(3)
_cell_measurement_reflns_used    5820
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     1052.26(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean '4096x4096pixels / 62x62mm'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
'Bruker-Nonius APEX II CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  '10cm confocal mirrors'
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_sigmaI/netI    0.0276
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5906
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.18
_exptl_absorpt_coefficient_mu    3.875
_exptl_absorpt_correction_T_max  0.9584
_exptl_absorpt_correction_T_min  0.9192
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    3.059
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.845
_refine_diff_density_min         -0.817
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_matrix_type           full
_refine_ls_number_parameters     98
_refine_ls_number_reflns         1205
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0318
_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)+(0.0210P)²+14.7212P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0762
_refine_ls_wR_factor_ref         0.0785
_reflns_number_gt                1130
_reflns_number_total             1205
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c2dt31734f_4.cif
_cod_data_source_block           2010jaaj0010_c2c
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7020498
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -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
O7 O 0.3857(3) 0.28397(18) 0.7718(3) 0.0064(5) Uani 1 1 d .
O6 O 0.5886(3) 0.18957(19) 1.0387(3) 0.0087(5) Uani 1 1 d .
O5 O 0.0983(3) 0.03010(19) 0.7062(3) 0.0084(5) Uani 1 1 d .
Li1 Li 0.0000 0.1438(7) 0.7500 0.0118(17) Uani 1 2 d S
Co1 Co 0.0000 0.09216(5) 0.2500 0.00602(17) Uani 1 2 d S
Co2 Co 0.2500 0.2500 0.5000 0.00870(18) Uani 1 2 d S
P3 P 0.22459(9) 0.04445(7) 0.68690(11) 0.0055(2) Uani 1 1 d .
P4 P 0.42890(9) 0.21475(7) 0.93089(11) 0.0058(2) Uani 1 1 d .
O2 O 0.3443(3) 0.10708(19) 0.8574(3) 0.0112(5) Uani 1 1 d .
O3 O 0.1859(3) 0.10354(18) 0.5203(3) 0.0068(5) Uani 1 1 d .
F1 F 0.3006(3) -0.05801(19) 0.6925(3) 0.0215(5) Uani 1 1 d .
F4 F 0.3803(3) 0.25951(19) 1.0495(3) 0.0211(5) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
P4 O7 Co2 128.97(14) . .
P4 O7 Co1 129.26(14) . 7_556
Co2 O7 Co1 97.66(9) . 7_556
P4 O6 Co2 126.99(14) . 2_656
P3 O5 Li1 124.9(2) . .
P3 O5 Co1 136.86(15) . 5_556
Li1 O5 Co1 97.06(19) . 5_556
O5 Li1 O5 85.0(4) 2_556 .
O5 Li1 F4 116.60(11) 2_556 7_557
O5 Li1 F4 118.46(11) . 7_557
O5 Li1 F4 118.46(11) 2_556 8_455
O5 Li1 F4 116.60(11) . 8_455
F4 Li1 F4 102.4(4) 7_557 8_455
O5 Li1 Co1 42.51(18) 2_556 5_556
O5 Li1 Co1 42.51(18) . 5_556
F4 Li1 Co1 128.8(2) 7_557 5_556
F4 Li1 Co1 128.8(2) 8_455 5_556
O5 Li1 P3 23.46(7) 2_556 2_556
O5 Li1 P3 108.1(3) . 2_556
F4 Li1 P3 107.17(8) 7_557 2_556
F4 Li1 P3 102.77(8) 8_455 2_556
Co1 Li1 P3 65.69(14) 5_556 2_556
O5 Li1 P3 108.1(3) 2_556 .
O5 Li1 P3 23.46(7) . .
F4 Li1 P3 102.77(8) 7_557 .
F4 Li1 P3 107.17(8) 8_455 .
Co1 Li1 P3 65.69(14) 5_556 .
P3 Li1 P3 131.4(3) 2_556 .
O5 Li1 P4 98.01(7) 2_556 7_557
O5 Li1 P4 136.30(9) . 7_557
F4 Li1 P4 24.42(8) 7_557 7_557
F4 Li1 P4 100.2(3) 8_455 7_557
Co1 Li1 P4 125.79(13) 5_556 7_557
P3 Li1 P4 84.15(3) 2_556 7_557
P3 Li1 P4 125.69(6) . 7_557
O5 Li1 P4 136.30(9) 2_556 8_455
O5 Li1 P4 98.01(7) . 8_455
F4 Li1 P4 100.2(3) 7_557 8_455
F4 Li1 P4 24.42(8) 8_455 8_455
Co1 Li1 P4 125.79(13) 5_556 8_455
P3 Li1 P4 125.69(6) 2_556 8_455
P3 Li1 P4 84.15(3) . 8_455
P4 Li1 P4 108.4(3) 7_557 8_455
O5 Co1 O5 80.88(13) 5_556 6
O5 Co1 O7 175.18(9) 5_556 7_556
O5 Co1 O7 98.91(9) 6 7_556
O5 Co1 O7 98.91(9) 5_556 8_455
O5 Co1 O7 175.18(9) 6 8_455
O7 Co1 O7 81.71(13) 7_556 8_455
O5 Co1 O3 96.50(9) 5_556 .
O5 Co1 O3 89.41(9) 6 .
O7 Co1 O3 78.68(9) 7_556 .
O7 Co1 O3 95.40(9) 8_455 .
O5 Co1 O3 89.41(9) 5_556 2
O5 Co1 O3 96.50(9) 6 2
O7 Co1 O3 95.40(9) 7_556 2
O7 Co1 O3 78.68(9) 8_455 2
O3 Co1 O3 172.25(13) . 2
O5 Co1 Li1 40.44(7) 5_556 5_556
O5 Co1 Li1 40.44(7) 6 5_556
O7 Co1 Li1 139.14(7) 7_556 5_556
O7 Co1 Li1 139.14(7) 8_455 5_556
O3 Co1 Li1 93.88(6) . 5_556
O3 Co1 Li1 93.87(6) 2 5_556
O3 Co2 O3 180.0 . 7_556
O3 Co2 O7 81.40(9) . 7_556
O3 Co2 O7 98.60(9) 7_556 7_556
O3 Co2 O7 98.60(9) . .
O3 Co2 O7 81.40(9) 7_556 .
O7 Co2 O7 180.0 7_556 .
O3 Co2 O6 92.23(9) . 2_656
O3 Co2 O6 87.77(9) 7_556 2_656
O7 Co2 O6 82.24(9) 7_556 2_656
O7 Co2 O6 97.76(9) . 2_656
O3 Co2 O6 87.77(9) . 8_455
O3 Co2 O6 92.23(9) 7_556 8_455
O7 Co2 O6 97.76(9) 7_556 8_455
O7 Co2 O6 82.24(9) . 8_455
O6 Co2 O6 180.0 2_656 8_455
O5 P3 O3 113.22(14) . .
O5 P3 F1 114.25(14) . .
O3 P3 F1 108.34(14) . .
O5 P3 O2 106.63(14) . .
O3 P3 O2 109.53(14) . .
F1 P3 O2 104.42(14) . .
O5 P3 Li1 31.60(17) . .
O3 P3 Li1 98.64(13) . .
F1 P3 Li1 144.80(17) . .
O2 P3 Li1 86.72(13) . .
O6 P4 O7 112.62(14) . .
O6 P4 F4 111.18(14) . .
O7 P4 F4 112.38(14) . .
O6 P4 O2 107.05(14) . .
O7 P4 O2 107.83(14) . .
F4 P4 O2 105.31(14) . .
O6 P4 Li1 85.16(11) . 7_557
O7 P4 Li1 108.32(16) . 7_557
F4 P4 Li1 32.16(10) . 7_557
O2 P4 Li1 133.17(14) . 7_557
P3 O2 P4 145.88(17) . .
P3 O3 Co2 128.43(14) . .
P3 O3 Co1 131.02(14) . .
Co2 O3 Co1 97.13(10) . .
P4 F4 Li1 123.41(15) . 7_557
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O7 P4 1.514(2) .
O7 Co2 2.087(2) .
O7 Co1 2.096(2) 7_556
O6 P4 1.505(2) .
O6 Co2 2.128(2) 2_656
O5 P3 1.500(2) .
O5 Li1 1.974(7) .
O5 Co1 2.056(2) 5_556
Li1 O5 1.974(7) 2_556
Li1 F4 1.974(6) 7_557
Li1 F4 1.974(6) 8_455
Li1 Co1 3.020(9) 5_556
Li1 P3 3.088(4) 2_556
Li1 P3 3.088(4) .
Li1 P4 3.096(5) 7_557
Li1 P4 3.096(5) 8_455
Co1 O5 2.056(2) 5_556
Co1 O5 2.056(2) 6
Co1 O7 2.096(2) 7_556
Co1 O7 2.096(2) 8_455
Co1 O3 2.154(2) .
Co1 O3 2.154(2) 2
Co1 Li1 3.020(9) 5_556
Co2 O3 2.045(2) .
Co2 O3 2.045(2) 7_556
Co2 O7 2.087(2) 7_556
Co2 O6 2.128(2) 2_656
Co2 O6 2.128(2) 8_455
P3 O3 1.509(2) .
P3 F1 1.541(2) .
P3 O2 1.583(3) .
P4 F4 1.534(2) .
P4 O2 1.590(3) .
P4 Li1 3.096(5) 7_557
F4 Li1 1.974(6) 7_557
