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

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_2010erw0115_mk1

_audit_update_record
;
2012-06-06 # Formatted by publCIF
;
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'Co3 F4 K2 O12 P4'
_chemical_formula_weight          646.87
 
loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'O'  'O'   0.0106   0.0060
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H'  'H'   0.0000   0.0000
 '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'
 'Na'  'Na'   0.0362   0.0249
 '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'
 'Cu'  'Cu'   0.3201   1.2651
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting            monoclinic
_symmetry_space_group_name_H-M    P21/c
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y-1/2, z-1/2'
 
_cell_length_a                    9.0789(3)
_cell_length_b                    8.0947(4)
_cell_length_c                    9.2248(4)
_cell_angle_alpha                 90.00
_cell_angle_beta                  99.171(3)
_cell_angle_gamma                 90.00
_cell_volume                      669.27(5)
_cell_formula_units_Z             2
_cell_measurement_temperature     120(2)
_cell_measurement_reflns_used     9946
_cell_measurement_theta_min       2.91
_cell_measurement_theta_max       27.48
 
_exptl_crystal_description        plate
_exptl_crystal_colour             pink
_exptl_crystal_size_max           0.10
_exptl_crystal_size_mid           0.10
_exptl_crystal_size_min           0.05
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     3.210
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              476
_exptl_absorpt_coefficient_mu     4.891
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.5632
_exptl_absorpt_correction_T_max   0.7375
_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             7626
_diffrn_reflns_av_R_equivalents   0.0780
_diffrn_reflns_av_sigmaI/netI     0.0549
_diffrn_reflns_limit_h_min        -11
_diffrn_reflns_limit_h_max        11
_diffrn_reflns_limit_k_min        -10
_diffrn_reflns_limit_k_max        9
_diffrn_reflns_limit_l_min        -11
_diffrn_reflns_limit_l_max        11
_diffrn_reflns_theta_min          3.37
_diffrn_reflns_theta_max          27.51
_reflns_number_total              1526
_reflns_number_gt                 1273
_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)+(0.0073P)²+16.9335P] 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          1526
_refine_ls_number_parameters      115
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0706
_refine_ls_R_factor_gt            0.0547
_refine_ls_wR_factor_ref          0.1288
_refine_ls_wR_factor_gt           0.1146
_refine_ls_goodness_of_fit_ref    1.064
_refine_ls_restrained_S_all       1.064
_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
O2 O 0.8626(5) 0.3635(6) 0.1369(5) 0.0112(10) Uani 1 1 d . . .
F11 F 0.7272(5) -0.0041(7) -0.1549(5) 0.0256(11) Uani 1 1 d . . .
O4 O 0.9617(5) 0.0755(6) 0.1120(5) 0.0122(10) Uani 1 1 d . . .
O5 O 0.3031(5) 0.1584(7) -0.1220(5) 0.0116(10) Uani 1 1 d . . .
F6 F 0.4542(5) 0.0575(7) -0.3106(5) 0.0251(11) Uani 1 1 d . . .
O7 O 1.0104(5) 0.7047(6) 0.1380(5) 0.0111(10) Uani 1 1 d . . .
O8 O 0.7370(5) 0.1248(6) 0.2339(5) 0.0112(10) Uani 1 1 d . . .
O9 O 0.8196(5) 0.6271(6) -0.1119(5) 0.0106(10) Uani 1 1 d . . .
Co2 Co 1.0000 0.5000 0.0000 0.0086(3) Uani 1 2 d S . .
Co1 Co 0.86601(10) 0.85926(12) 0.00303(10) 0.0094(2) Uani 1 1 d . . .
K1 K 0.57549(16) 0.2750(2) -0.02229(17) 0.0140(4) Uani 1 1 d . . .
P2 P 0.30303(19) 0.0687(2) -0.26545(19) 0.0092(4) Uani 1 1 d . . .
P1 P 0.89790(19) 0.1981(2) 0.20940(19) 0.0098(4) 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
O2 0.013(2) 0.010(2) 0.010(2) 0.002(2) 0.0006(18) -0.0012(19)
F11 0.023(2) 0.034(3) 0.021(2) 0.004(2) 0.0046(19) -0.001(2)
O4 0.010(2) 0.013(3) 0.013(2) 0.002(2) -0.0003(18) 0.0014(19)
O5 0.010(2) 0.018(3) 0.006(2) -0.003(2) 0.0010(17) -0.001(2)
F6 0.020(2) 0.032(3) 0.025(3) 0.003(2) 0.0068(19) 0.000(2)
O7 0.015(2) 0.008(2) 0.010(2) -0.0001(19) 0.0000(18) 0.0010(19)
O8 0.010(2) 0.013(3) 0.011(2) 0.000(2) 0.0013(18) -0.0030(19)
O9 0.010(2) 0.010(2) 0.011(2) -0.002(2) 0.0000(18) 0.0004(19)
Co2 0.0090(6) 0.0096(7) 0.0068(6) 0.0004(5) -0.0002(5) 0.0002(5)
Co1 0.0091(4) 0.0115(5) 0.0074(4) 0.0005(4) 0.0008(3) 0.0002(4)
K1 0.0121(7) 0.0169(8) 0.0121(7) 0.0008(6) -0.0006(5) -0.0016(6)
P2 0.0090(8) 0.0109(9) 0.0072(8) -0.0005(7) -0.0006(6) 0.0008(6)
P1 0.0090(8) 0.0123(9) 0.0079(8) -0.0002(7) 0.0008(6) -0.0004(7)
 
_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
O2 P1 1.508(5) . ?
O2 Co2 2.208(5) . ?
O2 K1 2.871(5) . ?
F11 Co1 2.086(5) 1_545 ?
F11 K1 3.005(5) . ?
O4 P1 1.515(5) . ?
O4 Co1 2.093(5) 3_765 ?
O4 Co1 2.133(5) 1_545 ?
O5 P2 1.510(5) . ?
O5 Co1 2.029(5) 3_665 ?
O5 K1 2.670(5) . ?
F6 P2 1.499(5) . ?
F6 K1 2.747(5) 2_644 ?
F6 K1 2.748(5) 4_565 ?
F6 K1 3.233(5) . ?
O7 P1 1.518(5) 2_755 ?
O7 Co1 2.077(5) . ?
O7 Co2 2.082(5) . ?
O8 P1 1.626(5) . ?
O8 P2 1.645(5) 3_655 ?
O8 K1 2.847(5) . ?
O8 K1 2.986(5) 4_566 ?
O9 P2 1.530(5) 2_654 ?
O9 Co2 2.066(5) . ?
O9 Co1 2.166(5) . ?
Co2 O9 2.066(5) 3_765 ?
Co2 O7 2.082(5) 3_765 ?
Co2 O2 2.208(5) 3_765 ?
Co1 O5 2.029(5) 3_665 ?
Co1 F11 2.086(5) 1_565 ?
Co1 O4 2.093(5) 3_765 ?
Co1 O4 2.133(5) 1_565 ?
K1 F6 2.747(5) 2_654 ?
K1 F6 2.748(5) 4_566 ?
K1 O8 2.986(5) 4_565 ?
K1 P2 3.375(2) 2_654 ?
K1 P1 3.396(2) . ?
K1 P2 3.489(2) . ?
K1 K1 3.937(3) 3_665 ?
P2 O9 1.530(5) 2_644 ?
P2 O8 1.645(5) 3_655 ?
P2 K1 3.375(2) 2_644 ?
P1 O7 1.518(5) 2_745 ?
 
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
P1 O2 Co2 126.8(3) . . ?
P1 O2 K1 96.7(2) . . ?
Co2 O2 K1 112.47(18) . . ?
Co1 F11 K1 112.31(19) 1_545 . ?
P1 O4 Co1 121.5(3) . 3_765 ?
P1 O4 Co1 130.7(3) . 1_545 ?
Co1 O4 Co1 104.4(2) 3_765 1_545 ?
P2 O5 Co1 123.1(3) . 3_665 ?
P2 O5 K1 110.0(2) . . ?
Co1 O5 K1 125.3(2) 3_665 . ?
P2 F6 K1 101.2(2) . 2_644 ?
P2 F6 K1 131.0(3) . 4_565 ?
K1 F6 K1 91.52(15) 2_644 4_565 ?
P2 F6 K1 86.9(2) . . ?
K1 F6 K1 154.82(19) 2_644 . ?
K1 F6 K1 101.14(15) 4_565 . ?
P1 O7 Co1 141.0(3) 2_755 . ?
P1 O7 Co2 120.3(3) 2_755 . ?
Co1 O7 Co2 98.6(2) . . ?
P1 O8 P2 126.9(3) . 3_655 ?
P1 O8 K1 94.8(2) . . ?
P2 O8 K1 117.0(2) 3_655 . ?
P1 O8 K1 124.4(2) . 4_566 ?
P2 O8 K1 88.7(2) 3_655 4_566 ?
K1 O8 K1 105.04(16) . 4_566 ?
P2 O9 Co2 129.9(3) 2_654 . ?
P2 O9 Co1 133.7(3) 2_654 . ?
Co2 O9 Co1 96.35(19) . . ?
O9 Co2 O9 180.0(2) . 3_765 ?
O9 Co2 O7 97.78(19) . 3_765 ?
O9 Co2 O7 82.22(19) 3_765 3_765 ?
O9 Co2 O7 82.22(19) . . ?
O9 Co2 O7 97.78(19) 3_765 . ?
O7 Co2 O7 180.0(2) 3_765 . ?
O9 Co2 O2 86.57(18) . 3_765 ?
O9 Co2 O2 93.43(18) 3_765 3_765 ?
O7 Co2 O2 91.34(19) 3_765 3_765 ?
O7 Co2 O2 88.66(19) . 3_765 ?
O9 Co2 O2 93.43(18) . . ?
O9 Co2 O2 86.57(18) 3_765 . ?
O7 Co2 O2 88.66(19) 3_765 . ?
O7 Co2 O2 91.34(19) . . ?
O2 Co2 O2 180.000(1) 3_765 . ?
O5 Co1 O7 95.3(2) 3_665 . ?
O5 Co1 F11 89.42(19) 3_665 1_565 ?
O7 Co1 F11 172.6(2) . 1_565 ?
O5 Co1 O4 169.4(2) 3_665 3_765 ?
O7 Co1 O4 90.25(19) . 3_765 ?
F11 Co1 O4 85.96(19) 1_565 3_765 ?
O5 Co1 O4 95.1(2) 3_665 1_565 ?
O7 Co1 O4 92.36(19) . 1_565 ?
F11 Co1 O4 92.8(2) 1_565 1_565 ?
O4 Co1 O4 75.6(2) 3_765 1_565 ?
O5 Co1 O9 95.7(2) 3_665 . ?
O7 Co1 O9 79.95(19) . . ?
F11 Co1 O9 94.0(2) 1_565 . ?
O4 Co1 O9 94.22(19) 3_765 . ?
O4 Co1 O9 167.28(19) 1_565 . ?
O5 K1 F6 95.65(16) . 2_654 ?
O5 K1 F6 87.99(15) . 4_566 ?
F6 K1 F6 88.48(15) 2_654 4_566 ?
O5 K1 O8 117.46(16) . . ?
F6 K1 O8 144.35(15) 2_654 . ?
F6 K1 O8 80.36(15) 4_566 . ?
O5 K1 O2 168.51(16) . . ?
F6 K1 O2 94.53(15) 2_654 . ?
F6 K1 O2 87.00(15) 4_566 . ?
O8 K1 O2 51.44(14) . . ?
O5 K1 O8 112.06(15) . 4_565 ?
F6 K1 O8 50.74(14) 2_654 4_565 ?
F6 K1 O8 134.57(16) 4_566 4_565 ?
O8 K1 O8 119.43(17) . 4_565 ?
O2 K1 O8 78.63(14) . 4_565 ?
O5 K1 F11 93.07(15) . . ?
F6 K1 F11 114.06(14) 2_654 . ?
F6 K1 F11 157.17(15) 4_566 . ?
O8 K1 F11 78.94(14) . . ?
O2 K1 F11 87.60(14) . . ?
O8 K1 F11 65.53(14) 4_565 . ?
O5 K1 F6 49.36(13) . . ?
F6 K1 F6 90.09(6) 2_654 . ?
F6 K1 F6 136.94(18) 4_566 . ?
O8 K1 F6 120.87(15) . . ?
O2 K1 F6 135.98(14) . . ?
O8 K1 F6 70.85(13) 4_565 . ?
F11 K1 F6 51.25(13) . . ?
O5 K1 P2 114.81(12) . 2_654 ?
F6 K1 P2 25.82(10) 2_654 2_654 ?
F6 K1 P2 105.65(12) 4_566 2_654 ?
O8 K1 P2 127.56(11) . 2_654 ?
O2 K1 P2 76.52(11) . 2_654 ?
O8 K1 P2 29.15(10) 4_565 2_654 ?
F11 K1 P2 94.60(11) . 2_654 ?
F6 K1 P2 90.36(10) . 2_654 ?
O5 K1 P1 144.12(13) . . ?
F6 K1 P1 120.22(11) 2_654 . ?
F6 K1 P1 92.65(11) 4_566 . ?
O8 K1 P1 28.49(10) . . ?
O2 K1 P1 26.18(10) . . ?
O8 K1 P1 92.66(10) 4_565 . ?
F11 K1 P1 73.35(10) . . ?
F6 K1 P1 124.37(10) . . ?
P2 K1 P1 99.54(6) 2_654 . ?
O5 K1 P2 23.99(11) . . ?
F6 K1 P2 92.39(11) 2_654 . ?
F6 K1 P2 111.69(11) 4_566 . ?
O8 K1 P2 123.22(12) . . ?
O2 K1 P2 160.25(12) . . ?
O8 K1 P2 91.64(10) 4_565 . ?
F11 K1 P2 72.69(10) . . ?
F6 K1 P2 25.40(9) . . ?
P2 K1 P2 103.18(5) 2_654 . ?
P1 K1 P2 140.24(7) . . ?
O5 K1 K1 92.54(12) . 3_665 ?
F6 K1 K1 44.25(10) 2_654 3_665 ?
F6 K1 K1 44.23(11) 4_566 3_665 ?
O8 K1 K1 116.75(12) . 3_665 ?
O2 K1 K1 91.06(12) . 3_665 ?
O8 K1 K1 92.77(11) 4_565 3_665 ?
F11 K1 K1 158.10(12) . 3_665 ?
F6 K1 K1 120.74(11) . 3_665 ?
P2 K1 K1 63.91(5) 2_654 3_665 ?
P1 K1 K1 112.55(7) . 3_665 ?
P2 K1 K1 106.68(6) . 3_665 ?
F6 P2 O5 113.6(3) . . ?
F6 P2 O9 113.8(3) . 2_644 ?
O5 P2 O9 113.5(3) . 2_644 ?
F6 P2 O8 103.2(3) . 3_655 ?
O5 P2 O8 105.8(3) . 3_655 ?
O9 P2 O8 105.6(3) 2_644 3_655 ?
F6 P2 K1 53.0(2) . 2_644 ?
O5 P2 K1 153.2(2) . 2_644 ?
O9 P2 K1 93.2(2) 2_644 2_644 ?
O8 P2 K1 62.19(18) 3_655 2_644 ?
F6 P2 K1 67.7(2) . . ?
O5 P2 K1 45.97(19) . . ?
O9 P2 K1 133.3(2) 2_644 . ?
O8 P2 K1 119.74(19) 3_655 . ?
K1 P2 K1 116.51(5) 2_644 . ?
O2 P1 O4 113.1(3) . . ?
O2 P1 O7 115.3(3) . 2_745 ?
O4 P1 O7 111.6(3) . 2_745 ?
O2 P1 O8 104.7(3) . . ?
O4 P1 O8 106.3(3) . . ?
O7 P1 O8 104.8(3) 2_745 . ?
O2 P1 K1 57.10(19) . . ?
O4 P1 K1 96.85(19) . . ?
O7 P1 K1 150.2(2) 2_745 . ?
O8 P1 K1 56.67(18) . . ?
 
_diffrn_measured_fraction_theta_max    0.995
_diffrn_reflns_theta_full              27.51
_diffrn_measured_fraction_theta_full   0.995
_refine_diff_density_max    1.080
_refine_diff_density_min   -1.157
_refine_diff_density_rms    0.268

