#============================================================================== 

data_New_Global_Publ_Block

# Added by publCIF - use a unique identifier for each data block

#==============================================================================


# SUBMISSION DETAILS

_publ_contact_author_name            
'Mark T Weller'   # Name of author for correspondence
_publ_contact_author_address             # Address of author for correspondence

;
School of Chemistry
University of Southampton
Southampton
SO17 1BJ
UK
;

_publ_contact_author_email           'mtw@soton.ac.uk'
_publ_contact_author_fax             ?
_publ_contact_author_phone           ?

_publ_contact_letter
;
Please consider this CIF for publication. I certify that this contibution is the
original work of those listed as authors; that it has not been published
before (in any language or medium) and is not being considered for publication
elsewhere; that all authors concur with and are aware of the submission; that
all workers involved in the study are listed as authors or given proper credit
in the acknowledgements; that I have obtained permission for and acknowledged
the source of any excerpts from other copyright works; and that to the best of
my knowledge the paper contains no statements which are libellous, unlawful or
in any way actionable. All coauthors have made significant scientific
contributions to the work reported, including the ideas and their execution,
and share responsibility and accountability for the results.
;
   
_publ_requested_journal              'Dalton Transactions'
_publ_requested_category             ?   

#==============================================================================

# TITLE AND AUTHOR LIST

_publ_section_title
;
Cobalt(II) fluorophosphate frameworks
;
_publ_section_title_footnote  # remove if not required
; ?
;         
 
# The loop structure below should contain the names and addresses of all 
# authors, in the required order of publication. Repeat as necessary.

# NB if using publCIF, the Author database tool might prove useful
# (see the Tools menu in publCIF)

loop_
_publ_author_name
_publ_author_address
_publ_author_footnote
_publ_author_email
'Armstrong, Jennifer A'
;
School of Chemistry
University of Southampton
Southampton
SO17 1BJ
UK
;
;
?
;
.
'Williams, Edward R'
;
School of Chemistry
University of Southampton
Southampton
SO17 1BJ
UK
;
.
.
'Weller, Mark T'
;
School of Chemistry
University of Southampton
Southampton
SO17 1BJ
UK
;
.
;
mtw@soton.ac.uk
;



#==============================================================================

# TEXT

_publ_section_synopsis
;
?
;
_publ_section_abstract
;
?
;
_publ_section_comment
;
?
;
_publ_section_acknowledgements 	# remove if not required
;
?
;
_publ_section_references
;
?
;
_publ_section_figure_captions
;
?
;
_publ_section_exptl_prep
;
?
;
_publ_section_exptl_refinement
;
?
;
#==============================================================================


data_2010jaaj0010_c2c

_audit_update_record
;
2012-06-08 # Formatted by publCIF
;
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'Co2 F4 Li O10 P4'
_chemical_formula_weight          484.68
 
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'
 
_symmetry_cell_setting            monoclinic
_symmetry_space_group_name_H-M    C2/c
 
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'
 
_cell_length_a                    10.9823(5)
_cell_length_b                    12.7987(4)
_cell_length_c                    8.9323(3)
_cell_angle_alpha                 90.00
_cell_angle_beta                  123.059(2)
_cell_angle_gamma                 90.00
_cell_volume                      1052.26(7)
_cell_formula_units_Z             4
_cell_measurement_temperature     120(2)
_cell_measurement_reflns_used     5820
_cell_measurement_theta_min       2.91
_cell_measurement_theta_max       27.48
 
_exptl_crystal_description        block
_exptl_crystal_colour             pink
_exptl_crystal_size_max           0.02
_exptl_crystal_size_mid           0.02
_exptl_crystal_size_min           0.01
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     3.059
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              620
_exptl_absorpt_coefficient_mu     3.875
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.9192
_exptl_absorpt_correction_T_max   0.9584
_exptl_absorpt_process_details    ?
 
_exptl_special_details
?
 
_diffrn_ambient_temperature       120(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'Bruker-Nonius FR591 rotating anode' 
_diffrn_radiation_monochromator   '10cm confocal mirrors'
_diffrn_measurement_device_type   'Bruker-Nonius APEX II CCD camera on κ-goniostat' 
_diffrn_measurement_method         'φ & ω scans'
_diffrn_detector_area_resol_mean  '4096x4096pixels / 62x62mm'
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             5906
_diffrn_reflns_av_R_equivalents   0.0327
_diffrn_reflns_av_sigmaI/netI     0.0276
_diffrn_reflns_limit_h_min        -14
_diffrn_reflns_limit_h_max        14
_diffrn_reflns_limit_k_min        -16
_diffrn_reflns_limit_k_max        16
_diffrn_reflns_limit_l_min        -11
_diffrn_reflns_limit_l_max        11
_diffrn_reflns_theta_min          3.18
_diffrn_reflns_theta_max          27.50
_reflns_number_total              1205
_reflns_number_gt                 1130
_reflns_threshold_expression      >2σ(I)
 
_computing_data_collection        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     ?
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
 
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
 
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
 'calc w=1/[σ²(Fo²)+(0.0210P)²+14.7212P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          1205
_refine_ls_number_parameters      98
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0349
_refine_ls_R_factor_gt            0.0318
_refine_ls_wR_factor_ref          0.0785
_refine_ls_wR_factor_gt           0.0762
_refine_ls_goodness_of_fit_ref    1.063
_refine_ls_restrained_S_all       1.063
_refine_ls_shift/su_max           0.000
_refine_ls_shift/su_mean          0.000
 
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_assembly
 _atom_site_disorder_group
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_site_aniso_label
 _atom_site_aniso_U_11
 _atom_site_aniso_U_22
 _atom_site_aniso_U_33
 _atom_site_aniso_U_23
 _atom_site_aniso_U_13
 _atom_site_aniso_U_12
O7 0.0049(11) 0.0068(11) 0.0058(11) 0.0011(9) 0.0019(9) -0.0007(9)
O6 0.0060(12) 0.0104(12) 0.0087(11) 0.0027(9) 0.0034(10) 0.0018(9)
O5 0.0086(12) 0.0085(11) 0.0105(12) 0.0009(9) 0.0067(10) 0.0005(9)
Li1 0.015(4) 0.008(4) 0.016(4) 0.000 0.011(4) 0.000
Co1 0.0057(3) 0.0059(3) 0.0071(3) 0.000 0.0039(3) 0.000
Co2 0.0082(3) 0.0090(3) 0.0085(3) -0.0001(2) 0.0043(3) -0.0010(2)
P3 0.0053(4) 0.0059(4) 0.0055(4) 0.0000(3) 0.0031(3) -0.0006(3)
P4 0.0052(4) 0.0059(4) 0.0058(4) -0.0001(3) 0.0027(3) -0.0006(3)
O2 0.0128(13) 0.0090(12) 0.0072(11) 0.0006(9) 0.0025(10) -0.0049(10)
O3 0.0060(11) 0.0076(11) 0.0055(11) 0.0009(9) 0.0024(9) -0.0016(9)
F1 0.0233(13) 0.0190(12) 0.0248(13) 0.0010(10) 0.0148(11) 0.0024(10)
F4 0.0204(12) 0.0241(13) 0.0196(12) -0.0025(10) 0.0115(11) -0.0008(10)
 
_geom_special_details
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;
 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
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 ?
 
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
 _geom_angle_publ_flag
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 ?
 
_diffrn_measured_fraction_theta_max    0.997
_diffrn_reflns_theta_full              27.50
_diffrn_measured_fraction_theta_full   0.997
_refine_diff_density_max    0.845
_refine_diff_density_min   -0.817
_refine_diff_density_rms    0.144

