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

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_2010jaa0051_p212121

_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
 'Ba Co F O4 P'
_chemical_formula_weight          310.24
 
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'
 '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'
 'Ba'  'Ba'  -0.3244   2.2819
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_symmetry_cell_setting            orthorhombic
_symmetry_space_group_name_H-M    P212121
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x+1/2, -y, z+1/2'
 '-x, y+1/2, -z+1/2'
 'x+1/2, -y+1/2, -z'
 
_cell_length_a                    4.78690(10)
_cell_length_b                    9.0674(3)
_cell_length_c                    9.6550(3)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 90.00
_cell_volume                      419.07(2)
_cell_formula_units_Z             4
_cell_measurement_temperature     120(2)
_cell_measurement_reflns_used     3503
_cell_measurement_theta_min       2.91
_cell_measurement_theta_max       27.48
 
_exptl_crystal_description        block
_exptl_crystal_colour             pink
_exptl_crystal_size_max           0.01
_exptl_crystal_size_mid           0.01
_exptl_crystal_size_min           0.01
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     4.917
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              417
_exptl_absorpt_coefficient_mu     13.603
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.9049
_exptl_absorpt_correction_T_max   0.9049
_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             4687
_diffrn_reflns_av_R_equivalents   0.0420
_diffrn_reflns_av_sigmaI/netI     0.0340
_diffrn_reflns_limit_h_min        -6
_diffrn_reflns_limit_h_max        6
_diffrn_reflns_limit_k_min        -11
_diffrn_reflns_limit_k_max        11
_diffrn_reflns_limit_l_min        -12
_diffrn_reflns_limit_l_max        12
_diffrn_reflns_theta_min          3.08
_diffrn_reflns_theta_max          27.50
_reflns_number_total              959
_reflns_number_gt                 949
_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)+(0.0000P)²+3.3412P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    .
_refine_ls_hydrogen_treatment     .
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_abs_structure_details
 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack    0.46(3)
_refine_ls_number_reflns          959
_refine_ls_number_parameters      74
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0204
_refine_ls_R_factor_gt            0.0202
_refine_ls_wR_factor_ref          0.0428
_refine_ls_wR_factor_gt           0.0425
_refine_ls_goodness_of_fit_ref    0.926
_refine_ls_restrained_S_all       0.926
_refine_ls_shift/su_max           0.002
_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
F1 F -0.5155(7) 0.3276(3) 0.5755(2) 0.0087(5) Uani 1 1 d . . .
O1 O -0.5390(7) -0.2374(3) 0.6286(3) 0.0090(6) Uani 1 1 d . . .
O2 O -0.5915(7) 0.0257(3) 0.6990(3) 0.0080(7) Uani 1 1 d . . .
O3 O -0.1372(7) -0.0606(4) 0.6039(3) 0.0079(7) Uani 1 1 d . . .
O4 O -0.5433(7) -0.0383(3) 0.4431(3) 0.0077(6) Uani 1 1 d . . .
Ba1 Ba -0.01461(6) 0.23733(3) 0.69062(2) 0.00681(9) Uani 1 1 d . . .
Co1 Co -0.47936(18) 0.54787(6) 0.59133(6) 0.00801(15) Uani 1 1 d . . .
P1 P -0.4574(3) -0.07876(12) 0.59286(12) 0.0059(3) 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
F1 0.0097(14) 0.0073(11) 0.0092(10) -0.0010(9) -0.0007(13) -0.0016(13)
O1 0.0122(16) 0.0069(14) 0.0079(14) 0.0010(11) 0.0025(13) 0.0008(17)
O2 0.0101(17) 0.0073(15) 0.0067(14) 0.0000(13) -0.0037(13) 0.0019(12)
O3 0.0061(16) 0.0101(16) 0.0074(15) 0.0035(13) -0.0011(13) -0.0017(13)
O4 0.0098(17) 0.0063(13) 0.0069(13) -0.0007(11) -0.0009(15) -0.0005(14)
Ba1 0.00731(15) 0.00654(13) 0.00656(13) -0.00040(9) 0.00033(11) 0.00009(13)
Co1 0.0101(4) 0.0070(3) 0.0069(3) 0.0000(2) 0.0000(3) 0.0010(3)
P1 0.0071(7) 0.0050(5) 0.0056(5) 0.0007(4) 0.0004(5) -0.0001(5)
 
_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
F1 Co1 2.010(2) . ?
F1 Ba1 2.636(2) 4_456 ?
F1 Ba1 2.759(3) 1_455 ?
F1 Ba1 2.767(3) . ?
O1 P1 1.530(3) . ?
O1 Co1 2.000(3) 1_545 ?
O1 Ba1 2.769(3) 3_446 ?
O1 Ba1 3.182(3) 3_546 ?
O2 P1 1.536(3) . ?
O2 Co1 2.063(3) 3_446 ?
O2 Ba1 2.791(3) 1_455 ?
O3 P1 1.545(4) . ?
O3 Co1 2.034(3) 4_556 ?
O3 Ba1 2.796(3) 3_546 ?
O3 Ba1 2.889(3) . ?
O4 P1 1.548(3) . ?
O4 Co1 2.115(4) 4_456 ?
O4 Ba1 3.022(3) 4_456 ?
O4 Ba1 3.046(3) 2_454 ?
Ba1 F1 2.636(2) 4_556 ?
Ba1 F1 2.759(3) 1_655 ?
Ba1 O1 2.769(3) 3_456 ?
Ba1 O2 2.791(3) 1_655 ?
Ba1 O3 2.796(3) 3_556 ?
Ba1 O4 3.022(3) 4_556 ?
Ba1 O4 3.046(3) 2_455 ?
Ba1 O1 3.182(3) 3_556 ?
Ba1 P1 3.5008(13) 3_556 ?
Ba1 Co1 3.6021(8) 3_546 ?
Co1 O1 2.000(3) 1_565 ?
Co1 O3 2.034(3) 4_456 ?
Co1 O2 2.063(3) 3_456 ?
Co1 O4 2.115(4) 4_556 ?
Co1 Ba1 3.6021(8) 3_556 ?
Co1 Ba1 3.6402(7) 3_456 ?
Co1 Ba1 3.7585(6) 4_456 ?
P1 Ba1 3.5008(13) 3_546 ?
P1 Ba1 3.6796(13) 3_446 ?
 
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
Co1 F1 Ba1 107.20(10) . 4_456 ?
Co1 F1 Ba1 109.80(12) . 1_455 ?
Ba1 F1 Ba1 109.13(10) 4_456 1_455 ?
Co1 F1 Ba1 100.89(11) . . ?
Ba1 F1 Ba1 108.91(10) 4_456 . ?
Ba1 F1 Ba1 120.06(8) 1_455 . ?
P1 O1 Co1 146.9(2) . 1_545 ?
P1 O1 Ba1 114.64(16) . 3_446 ?
Co1 O1 Ba1 98.23(11) 1_545 3_446 ?
P1 O1 Ba1 88.77(14) . 3_546 ?
Co1 O1 Ba1 84.82(11) 1_545 3_546 ?
Ba1 O1 Ba1 106.92(9) 3_446 3_546 ?
P1 O2 Co1 130.3(2) . 3_446 ?
P1 O2 Ba1 135.07(17) . 1_455 ?
Co1 O2 Ba1 94.63(12) 3_446 1_455 ?
P1 O3 Co1 108.08(18) . 4_556 ?
P1 O3 Ba1 103.72(16) . 3_546 ?
Co1 O3 Ba1 126.74(15) 4_556 3_546 ?
P1 O3 Ba1 108.72(17) . . ?
Co1 O3 Ba1 98.04(12) 4_556 . ?
Ba1 O3 Ba1 110.76(11) 3_546 . ?
P1 O4 Co1 113.54(18) . 4_456 ?
P1 O4 Ba1 126.95(16) . 4_456 ?
Co1 O4 Ba1 90.85(11) 4_456 4_456 ?
P1 O4 Ba1 125.68(16) . 2_454 ?
Co1 O4 Ba1 86.55(10) 4_456 2_454 ?
Ba1 O4 Ba1 100.90(8) 4_456 2_454 ?
F1 Ba1 F1 71.04(7) 4_556 1_655 ?
F1 Ba1 F1 70.92(7) 4_556 . ?
F1 Ba1 F1 120.06(8) 1_655 . ?
F1 Ba1 O1 129.18(10) 4_556 3_456 ?
F1 Ba1 O1 153.86(8) 1_655 3_456 ?
F1 Ba1 O1 63.89(8) . 3_456 ?
F1 Ba1 O2 82.87(9) 4_556 1_655 ?
F1 Ba1 O2 65.62(9) 1_655 1_655 ?
F1 Ba1 O2 147.56(8) . 1_655 ?
O1 Ba1 O2 126.77(9) 3_456 1_655 ?
F1 Ba1 O3 146.95(9) 4_556 3_556 ?
F1 Ba1 O3 82.32(9) 1_655 3_556 ?
F1 Ba1 O3 108.44(8) . 3_556 ?
O1 Ba1 O3 72.49(10) 3_456 3_556 ?
O2 Ba1 O3 103.96(9) 1_655 3_556 ?
F1 Ba1 O3 60.55(8) 4_556 . ?
F1 Ba1 O3 109.67(8) 1_655 . ?
F1 Ba1 O3 89.10(8) . . ?
O1 Ba1 O3 95.93(9) 3_456 . ?
O2 Ba1 O3 60.84(9) 1_655 . ?
O3 Ba1 O3 150.59(8) 3_556 . ?
F1 Ba1 O4 77.60(7) 4_556 4_556 ?
F1 Ba1 O4 66.39(9) 1_655 4_556 ?
F1 Ba1 O4 61.43(9) . 4_556 ?
O1 Ba1 O4 99.18(9) 3_456 4_556 ?
O2 Ba1 O4 131.77(9) 1_655 4_556 ?
O3 Ba1 O4 73.93(9) 3_556 4_556 ?
O3 Ba1 O4 135.37(8) . 4_556 ?
F1 Ba1 O4 130.39(7) 4_556 2_455 ?
F1 Ba1 O4 114.79(9) 1_655 2_455 ?
F1 Ba1 O4 125.15(9) . 2_455 ?
O1 Ba1 O4 67.33(9) 3_456 2_455 ?
O2 Ba1 O4 60.23(9) 1_655 2_455 ?
O3 Ba1 O4 78.27(9) 3_556 2_455 ?
O3 Ba1 O4 72.31(8) . 2_455 ?
O4 Ba1 O4 151.78(7) 4_556 2_455 ?
F1 Ba1 O1 123.52(9) 4_556 3_556 ?
F1 Ba1 O1 58.56(8) 1_655 3_556 ?
F1 Ba1 O1 157.07(7) . 3_556 ?
O1 Ba1 O1 106.92(9) 3_456 3_556 ?
O2 Ba1 O1 55.19(8) 1_655 3_556 ?
O3 Ba1 O1 49.25(9) 3_556 3_556 ?
O3 Ba1 O1 113.29(8) . 3_556 ?
O4 Ba1 O1 101.96(8) 4_556 3_556 ?
O4 Ba1 O1 61.81(9) 2_455 3_556 ?
F1 Ba1 P1 133.59(7) 4_556 3_556 ?
F1 Ba1 P1 62.64(6) 1_655 3_556 ?
F1 Ba1 P1 131.17(5) . 3_556 ?
O1 Ba1 P1 94.72(7) 3_456 3_556 ?
O2 Ba1 P1 80.90(7) 1_655 3_556 ?
O3 Ba1 P1 25.39(7) 3_556 3_556 ?
O3 Ba1 P1 138.56(7) . 3_556 ?
O4 Ba1 P1 81.62(6) 4_556 3_556 ?
O4 Ba1 P1 75.26(6) 2_455 3_556 ?
O1 Ba1 P1 25.91(6) 3_556 3_556 ?
F1 Ba1 Co1 117.66(6) 4_556 3_546 ?
F1 Ba1 Co1 78.96(6) 1_655 3_546 ?
F1 Ba1 Co1 160.88(6) . 3_546 ?
O1 Ba1 Co1 100.23(6) 3_456 3_546 ?
O2 Ba1 Co1 34.80(6) 1_655 3_546 ?
O3 Ba1 Co1 74.17(7) 3_556 3_546 ?
O3 Ba1 Co1 81.75(7) . 3_546 ?
O4 Ba1 Co1 135.25(7) 4_556 3_546 ?
O4 Ba1 Co1 35.89(7) 2_455 3_546 ?
O1 Ba1 Co1 33.57(5) 3_556 3_546 ?
P1 Ba1 Co1 56.94(2) 3_556 3_546 ?
O1 Co1 F1 165.51(14) 1_565 . ?
O1 Co1 O3 93.34(13) 1_565 4_456 ?
F1 Co1 O3 87.38(12) . 4_456 ?
O1 Co1 O2 86.66(12) 1_565 3_456 ?
F1 Co1 O2 89.54(11) . 3_456 ?
O3 Co1 O2 167.49(14) 4_456 3_456 ?
O1 Co1 O4 102.07(12) 1_565 4_556 ?
F1 Co1 O4 91.85(13) . 4_556 ?
O3 Co1 O4 102.89(13) 4_456 4_556 ?
O2 Co1 O4 89.31(13) 3_456 4_556 ?
O1 Co1 Ba1 61.60(10) 1_565 3_556 ?
F1 Co1 Ba1 125.07(9) . 3_556 ?
O3 Co1 Ba1 139.31(10) 4_456 3_556 ?
O2 Co1 Ba1 50.57(10) 3_456 3_556 ?
O4 Co1 Ba1 57.56(8) 4_556 3_556 ?
O1 Co1 Ba1 48.83(9) 1_565 3_456 ?
F1 Co1 Ba1 117.09(9) . 3_456 ?
O3 Co1 Ba1 105.19(10) 4_456 3_456 ?
O2 Co1 Ba1 65.65(9) 3_456 3_456 ?
O4 Co1 Ba1 140.07(8) 4_556 3_456 ?
Ba1 Co1 Ba1 82.745(13) 3_556 3_456 ?
O1 Co1 Ba1 140.98(10) 1_565 . ?
F1 Co1 Ba1 47.01(9) . . ?
O3 Co1 Ba1 120.31(10) 4_456 . ?
O2 Co1 Ba1 64.81(9) 3_456 . ?
O4 Co1 Ba1 54.44(8) 4_556 . ?
Ba1 Co1 Ba1 79.485(16) 3_556 . ?
Ba1 Co1 Ba1 127.376(16) 3_456 . ?
O1 Co1 Ba1 142.51(9) 1_565 4_456 ?
F1 Co1 Ba1 42.07(7) . 4_456 ?
O3 Co1 Ba1 49.55(10) 4_456 4_456 ?
O2 Co1 Ba1 130.64(9) 3_456 4_456 ?
O4 Co1 Ba1 84.39(8) 4_556 4_456 ?
Ba1 Co1 Ba1 141.35(2) 3_556 4_456 ?
Ba1 Co1 Ba1 135.54(2) 3_456 4_456 ?
Ba1 Co1 Ba1 72.075(12) . 4_456 ?
O1 P1 O2 108.83(18) . . ?
O1 P1 O3 109.7(2) . . ?
O2 P1 O3 107.62(19) . . ?
O1 P1 O4 111.44(18) . . ?
O2 P1 O4 111.47(19) . . ?
O3 P1 O4 107.6(2) . . ?
O1 P1 Ba1 65.32(13) . 3_546 ?
O2 P1 Ba1 99.51(13) . 3_546 ?
O3 P1 Ba1 50.89(13) . 3_546 ?
O4 P1 Ba1 147.40(14) . 3_546 ?
O1 P1 Ba1 43.15(13) . 3_446 ?
O2 P1 Ba1 67.26(13) . 3_446 ?
O3 P1 Ba1 133.65(14) . 3_446 ?
O4 P1 Ba1 117.11(14) . 3_446 ?
Ba1 P1 Ba1 83.58(2) 3_546 3_446 ?
O1 P1 Ba1 145.08(14) . . ?
O2 P1 Ba1 65.80(13) . . ?
O3 P1 Ba1 47.89(13) . . ?
O4 P1 Ba1 101.99(13) . . ?
Ba1 P1 Ba1 81.17(3) 3_546 . ?
Ba1 P1 Ba1 126.99(3) 3_446 . ?
 
_diffrn_measured_fraction_theta_max    0.998
_diffrn_reflns_theta_full              27.50
_diffrn_measured_fraction_theta_full   0.998
_refine_diff_density_max    1.211
_refine_diff_density_min   -1.982
_refine_diff_density_rms    0.670

