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

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_2010jaa003_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
 'Co3 F4 O10 P3 Rb'
_chemical_formula_weight          591.17
 
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'
 'Rb'  'Rb'  -0.9393   2.9676
 '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                    20.1634(8)
_cell_length_b                    7.4574(4)
_cell_length_c                    7.5081(4)
_cell_angle_alpha                 90.00
_cell_angle_beta                  102.759(3)
_cell_angle_gamma                 90.00
_cell_volume                      1101.09(9)
_cell_formula_units_Z             4
_cell_measurement_temperature     120(2)
_cell_measurement_reflns_used     7340
_cell_measurement_theta_min       2.91
_cell_measurement_theta_max       27.48
 
_exptl_crystal_description        plate
_exptl_crystal_colour             purple
_exptl_crystal_size_max           0.03
_exptl_crystal_size_mid           0.02
_exptl_crystal_size_min           0.01
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     3.566
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              574
_exptl_absorpt_coefficient_mu     9.406
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.8366
_exptl_absorpt_correction_T_max   0.9409
_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             6035
_diffrn_reflns_av_R_equivalents   0.0883
_diffrn_reflns_av_sigmaI/netI     0.0761
_diffrn_reflns_limit_h_min        -25
_diffrn_reflns_limit_h_max        26
_diffrn_reflns_limit_k_min        -8
_diffrn_reflns_limit_k_max        9
_diffrn_reflns_limit_l_min        -9
_diffrn_reflns_limit_l_max        9
_diffrn_reflns_theta_min          3.87
_diffrn_reflns_theta_max          27.78
_reflns_number_total              1256
_reflns_number_gt                 981
_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)+(0.0330P)²+32.5595P] 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          1256
_refine_ls_number_parameters      93
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0916
_refine_ls_R_factor_gt            0.0551
_refine_ls_wR_factor_ref          0.1204
_refine_ls_wR_factor_gt           0.1091
_refine_ls_goodness_of_fit_ref    1.124
_refine_ls_restrained_S_all       1.124
_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
F1 F 0.3388(2) 0.3667(6) 0.9470(6) 0.0090(9) Uani 1 1 d . . .
O3 O 0.2625(3) 0.0219(7) 0.4333(8) 0.0074(10) Uiso 1 1 d . . .
O4 O 0.3809(3) 0.0032(7) 0.3830(8) 0.0096(11) Uani 1 1 d . . .
O6 O 0.4426(3) 0.5101(7) 0.7939(8) 0.0136(12) Uani 1 1 d . . .
O1 O 0.3555(3) 0.2259(7) 0.6017(8) 0.0088(11) Uani 1 1 d . . .
O2 O 0.3075(3) 0.2677(7) 0.2626(8) 0.0113(11) Uani 1 1 d . . .
F5 F 0.5307(3) 0.7549(8) 0.9078(8) 0.0317(14) Uani 1 1 d . . .
Rb1 Rb 0.5000 0.13055(14) 0.7500 0.0135(3) Uani 1 2 d S . .
Co2 Co 0.2500 0.7500 0.5000 0.0082(3) Uani 1 2 d S . .
Co3 Co 0.34131(5) 0.47899(13) 0.69434(15) 0.0083(3) Uani 1 1 d . . .
P4 P 0.32429(9) 0.1350(3) 0.4203(3) 0.0071(4) Uani 1 1 d . . .
P5 P 0.5000 0.6186(4) 0.7500 0.0098(6) Uani 1 2 d S . .
 
 
_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 Co3 2.085(5) . ?
F1 Co2 2.106(4) 4_546 ?
F1 Co3 2.176(4) 6_566 ?
O3 P4 1.525(5) . ?
O3 Co3 2.102(5) 7_556 ?
O3 Co2 2.117(5) 1_545 ?
O4 P4 1.577(5) . ?
O4 Rb1 2.970(5) 5_656 ?
O4 Rb1 3.368(6) . ?
O6 P5 1.507(5) . ?
O6 Co3 2.027(5) . ?
O6 Rb1 3.103(6) . ?
O1 P4 1.527(6) . ?
O1 Co3 2.054(5) . ?
O1 Rb1 2.966(5) . ?
O2 P4 1.523(6) . ?
O2 Co2 2.059(6) 4_545 ?
O2 Co3 2.110(5) 6_565 ?
F5 P5 1.580(6) . ?
F5 Rb1 2.902(6) 5_667 ?
F5 Rb1 3.051(6) 1_565 ?
Rb1 F5 2.902(6) 5_667 ?
Rb1 F5 2.902(6) 6_565 ?
Rb1 O1 2.966(5) 2_656 ?
Rb1 O4 2.970(5) 6_556 ?
Rb1 O4 2.970(5) 5_656 ?
Rb1 F5 3.051(6) 2_646 ?
Rb1 F5 3.051(6) 1_545 ?
Rb1 O6 3.103(6) 2_656 ?
Rb1 O4 3.368(6) 2_656 ?
Co2 O2 2.059(6) 6_566 ?
Co2 O2 2.059(6) 4 ?
Co2 F1 2.106(4) 4_556 ?
Co2 F1 2.106(4) 6_565 ?
Co2 O3 2.117(5) 7_556 ?
Co2 O3 2.117(5) 1_565 ?
Co2 Co3 2.9011(10) . ?
Co2 Co3 2.9011(10) 7_566 ?
Co3 O3 2.102(5) 7_556 ?
Co3 O2 2.110(5) 6_566 ?
Co3 F1 2.176(4) 6_565 ?
P5 O6 1.507(5) 2_656 ?
P5 F5 1.580(6) 2_656 ?
P5 Rb1 3.818(3) 1_565 ?
 
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
Co3 F1 Co2 122.1(2) . 4_546 ?
Co3 F1 Co3 124.3(2) . 6_566 ?
Co2 F1 Co3 85.29(15) 4_546 6_566 ?
P4 O3 Co3 135.9(3) . 7_556 ?
P4 O3 Co2 133.4(3) . 1_545 ?
Co3 O3 Co2 86.90(19) 7_556 1_545 ?
P4 O4 Rb1 160.0(3) . 5_656 ?
P4 O4 Rb1 95.3(2) . . ?
Rb1 O4 Rb1 83.46(12) 5_656 . ?
P5 O6 Co3 137.8(4) . . ?
P5 O6 Rb1 98.3(3) . . ?
Co3 O6 Rb1 103.0(2) . . ?
P4 O1 Co3 130.5(3) . . ?
P4 O1 Rb1 114.0(3) . . ?
Co3 O1 Rb1 107.0(2) . . ?
P4 O2 Co2 133.2(3) . 4_545 ?
P4 O2 Co3 137.9(3) . 6_565 ?
Co2 O2 Co3 88.2(2) 4_545 6_565 ?
P5 F5 Rb1 136.7(3) . 5_667 ?
P5 F5 Rb1 106.7(3) . 1_565 ?
Rb1 F5 Rb1 90.50(15) 5_667 1_565 ?
F5 Rb1 F5 145.8(2) 5_667 6_565 ?
F5 Rb1 O1 88.91(15) 5_667 2_656 ?
F5 Rb1 O1 82.99(15) 6_565 2_656 ?
F5 Rb1 O1 82.99(15) 5_667 . ?
F5 Rb1 O1 88.91(15) 6_565 . ?
O1 Rb1 O1 152.3(2) 2_656 . ?
F5 Rb1 O4 56.93(16) 5_667 6_556 ?
F5 Rb1 O4 138.01(16) 6_565 6_556 ?
O1 Rb1 O4 138.97(15) 2_656 6_556 ?
O1 Rb1 O4 53.60(15) . 6_556 ?
F5 Rb1 O4 138.01(16) 5_667 5_656 ?
F5 Rb1 O4 56.93(16) 6_565 5_656 ?
O1 Rb1 O4 53.60(15) 2_656 5_656 ?
O1 Rb1 O4 138.97(15) . 5_656 ?
O4 Rb1 O4 140.8(2) 6_556 5_656 ?
F5 Rb1 F5 123.32(17) 5_667 2_646 ?
F5 Rb1 F5 89.50(15) 6_565 2_646 ?
O1 Rb1 F5 117.65(14) 2_656 2_646 ?
O1 Rb1 F5 88.62(15) . 2_646 ?
O4 Rb1 F5 73.28(15) 6_556 2_646 ?
O4 Rb1 F5 70.80(15) 5_656 2_646 ?
F5 Rb1 F5 89.50(15) 5_667 1_545 ?
F5 Rb1 F5 123.32(17) 6_565 1_545 ?
O1 Rb1 F5 88.62(14) 2_656 1_545 ?
O1 Rb1 F5 117.65(15) . 1_545 ?
O4 Rb1 F5 70.80(15) 6_556 1_545 ?
O4 Rb1 F5 73.28(15) 5_656 1_545 ?
F5 Rb1 F5 46.7(2) 2_646 1_545 ?
F5 Rb1 O6 58.66(16) 5_667 . ?
F5 Rb1 O6 89.03(16) 6_565 . ?
O1 Rb1 O6 95.73(14) 2_656 . ?
O1 Rb1 O6 57.51(14) . . ?
O4 Rb1 O6 85.54(14) 6_556 . ?
O4 Rb1 O6 133.65(14) 5_656 . ?
F5 Rb1 O6 146.12(15) 2_646 . ?
F5 Rb1 O6 147.65(15) 1_545 . ?
F5 Rb1 O6 89.03(16) 5_667 2_656 ?
F5 Rb1 O6 58.66(16) 6_565 2_656 ?
O1 Rb1 O6 57.51(14) 2_656 2_656 ?
O1 Rb1 O6 95.73(14) . 2_656 ?
O4 Rb1 O6 133.65(14) 6_556 2_656 ?
O4 Rb1 O6 85.54(14) 5_656 2_656 ?
F5 Rb1 O6 147.65(15) 2_646 2_656 ?
F5 Rb1 O6 146.12(15) 1_545 2_656 ?
O6 Rb1 O6 48.37(19) . 2_656 ?
F5 Rb1 O4 123.67(14) 5_667 . ?
F5 Rb1 O4 67.15(15) 6_565 . ?
O1 Rb1 O4 147.00(13) 2_656 . ?
O1 Rb1 O4 45.29(13) . . ?
O4 Rb1 O4 72.34(10) 6_556 . ?
O4 Rb1 O4 96.54(12) 5_656 . ?
F5 Rb1 O4 51.42(14) 2_646 . ?
F5 Rb1 O4 96.06(14) 1_545 . ?
O6 Rb1 O4 97.40(14) . . ?
O6 Rb1 O4 112.70(15) 2_656 . ?
F5 Rb1 O4 67.15(15) 5_667 2_656 ?
F5 Rb1 O4 123.67(14) 6_565 2_656 ?
O1 Rb1 O4 45.29(13) 2_656 2_656 ?
O1 Rb1 O4 147.00(13) . 2_656 ?
O4 Rb1 O4 96.54(12) 6_556 2_656 ?
O4 Rb1 O4 72.34(10) 5_656 2_656 ?
F5 Rb1 O4 96.06(14) 2_646 2_656 ?
F5 Rb1 O4 51.42(14) 1_545 2_656 ?
O6 Rb1 O4 112.70(15) . 2_656 ?
O6 Rb1 O4 97.40(14) 2_656 2_656 ?
O4 Rb1 O4 147.23(18) . 2_656 ?
O2 Co2 O2 180.000(1) 6_566 4 ?
O2 Co2 F1 99.64(19) 6_566 4_556 ?
O2 Co2 F1 80.36(19) 4 4_556 ?
O2 Co2 F1 80.36(19) 6_566 6_565 ?
O2 Co2 F1 99.64(19) 4 6_565 ?
F1 Co2 F1 180.000(1) 4_556 6_565 ?
O2 Co2 O3 77.5(2) 6_566 7_556 ?
O2 Co2 O3 102.5(2) 4 7_556 ?
F1 Co2 O3 101.54(18) 4_556 7_556 ?
F1 Co2 O3 78.46(17) 6_565 7_556 ?
O2 Co2 O3 102.5(2) 6_566 1_565 ?
O2 Co2 O3 77.5(2) 4 1_565 ?
F1 Co2 O3 78.46(17) 4_556 1_565 ?
F1 Co2 O3 101.54(17) 6_565 1_565 ?
O3 Co2 O3 180.0 7_556 1_565 ?
O2 Co2 Co3 46.63(15) 6_566 . ?
O2 Co2 Co3 133.37(15) 4 . ?
F1 Co2 Co3 131.63(12) 4_556 . ?
F1 Co2 Co3 48.37(12) 6_565 . ?
O3 Co2 Co3 46.33(14) 7_556 . ?
O3 Co2 Co3 133.67(14) 1_565 . ?
O2 Co2 Co3 133.37(15) 6_566 7_566 ?
O2 Co2 Co3 46.63(15) 4 7_566 ?
F1 Co2 Co3 48.37(12) 4_556 7_566 ?
F1 Co2 Co3 131.63(12) 6_565 7_566 ?
O3 Co2 Co3 133.67(14) 7_556 7_566 ?
O3 Co2 Co3 46.33(14) 1_565 7_566 ?
Co3 Co2 Co3 180.0 . 7_566 ?
O6 Co3 O1 91.5(2) . . ?
O6 Co3 F1 86.3(2) . . ?
O1 Co3 F1 88.41(19) . . ?
O6 Co3 O3 171.8(2) . 7_556 ?
O1 Co3 O3 92.4(2) . 7_556 ?
F1 Co3 O3 101.06(19) . 7_556 ?
O6 Co3 O2 99.3(2) . 6_566 ?
O1 Co3 O2 169.1(2) . 6_566 ?
F1 Co3 O2 93.7(2) . 6_566 ?
O3 Co3 O2 76.7(2) 7_556 6_566 ?
O6 Co3 F1 94.9(2) . 6_565 ?
O1 Co3 F1 100.12(19) . 6_565 ?
F1 Co3 F1 171.33(13) . 6_565 ?
O3 Co3 F1 77.24(19) 7_556 6_565 ?
O2 Co3 F1 77.6(2) 6_566 6_565 ?
O6 Co3 Co2 125.55(16) . . ?
O1 Co3 Co2 126.19(16) . . ?
F1 Co3 Co2 126.67(12) . . ?
O3 Co3 Co2 46.76(14) 7_556 . ?
O2 Co3 Co2 45.17(16) 6_566 . ?
F1 Co3 Co2 46.34(11) 6_565 . ?
O6 Co3 Rb1 47.94(16) . . ?
O1 Co3 Rb1 44.17(15) . . ?
F1 Co3 Rb1 80.02(12) . . ?
O3 Co3 Rb1 136.57(15) 7_556 . ?
O2 Co3 Rb1 146.68(15) 6_566 . ?
F1 Co3 Rb1 107.16(11) 6_565 . ?
Co2 Co3 Rb1 153.30(3) . . ?
O2 P4 O3 111.4(3) . . ?
O2 P4 O1 112.5(3) . . ?
O3 P4 O1 111.7(3) . . ?
O2 P4 O4 108.2(3) . . ?
O3 P4 O4 107.4(3) . . ?
O1 P4 O4 105.2(3) . . ?
O2 P4 Rb1 121.4(2) . . ?
O3 P4 Rb1 127.1(2) . . ?
O1 P4 Rb1 44.79(19) . . ?
O4 P4 Rb1 60.6(2) . . ?
O6 P5 O6 115.0(5) . 2_656 ?
O6 P5 F5 112.0(3) . . ?
O6 P5 F5 108.4(3) 2_656 . ?
O6 P5 F5 108.4(3) . 2_656 ?
O6 P5 F5 112.0(3) 2_656 2_656 ?
F5 P5 F5 99.9(5) . 2_656 ?
O6 P5 Rb1 57.5(2) . . ?
O6 P5 Rb1 57.5(2) 2_656 . ?
F5 P5 Rb1 130.1(2) . . ?
F5 P5 Rb1 130.1(2) 2_656 . ?
O6 P5 Rb1 122.5(2) . 1_565 ?
O6 P5 Rb1 122.5(2) 2_656 1_565 ?
F5 P5 Rb1 49.9(2) . 1_565 ?
F5 P5 Rb1 49.9(2) 2_656 1_565 ?
Rb1 P5 Rb1 180.0 . 1_565 ?
 
_diffrn_measured_fraction_theta_max    0.969
_diffrn_reflns_theta_full              27.78
_diffrn_measured_fraction_theta_full   0.969
_refine_diff_density_max    1.373
_refine_diff_density_min   -1.189
_refine_diff_density_rms    0.275

