Supplementary Material (ESI) for Dalton Transactions
This journal is (C)The Royal Society of Chemistry 2002

data_183-a 

_database_code_CSD	178612


_journal_coden_Cambridge      186

_publ_requested_journal       'Dalton Transactions'

loop_
_publ_author_name
'Zhao, Yongnan'
'Chen, Xiangming'
'Li, Ming'
'Mai, Zhenghong'
'Wang, Ruji'

_publ_contact_author_name     	'Dr Yongnan Zhao'  
_publ_contact_author_address 
;
Institute of Physics & Center for Condensed Matter Physics
Chinese Academy of Sciences
PO Box 603-79
Beijing
100080
CHINA
;

_publ_contact_author_email       'ZHAOYN@263.NET'

_publ_section_title		
;
Synthesis and structure of an open-framework cobalt zincophosphate
;

_audit_creation_method SHELXL-97 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common ? 
_chemical_melting_point ? 
_chemical_formula_moiety ? 
_chemical_formula_sum 
'C4 H15 Co0.14 N2 O12 P3 Zn1.86' 
_chemical_formula_weight 505.93 

loop_ 
_atom_type_symbol 
_atom_type_description 
_atom_type_scat_dispersion_real 
_atom_type_scat_dispersion_imag 
_atom_type_scat_source 
'Zn' 'Zn' 0.2839 1.4301 
'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' 
'N' 'N' 0.0061 0.0033 
'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' 
'C' 'C' 0.0033 0.0016 
'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' 
'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 13.374(3) 
_cell_length_b 12.827(3) 
_cell_length_c 8.1940(16) 
_cell_angle_alpha 90.00 
_cell_angle_beta 94.77(3) 
_cell_angle_gamma 90.00 
_cell_volume 1400.9(5) 
_cell_formula_units_Z 4 
_cell_measurement_temperature 293(2) 
_cell_measurement_reflns_used ? 
_cell_measurement_theta_min ? 
_cell_measurement_theta_max ? 

_exptl_crystal_description prism 
_exptl_crystal_colour blue 
_exptl_crystal_size_max 0.3
_exptl_crystal_size_mid 0.25
_exptl_crystal_size_min 0.2 
_exptl_crystal_density_meas ? 
_exptl_crystal_density_diffrn 2.399 
_exptl_crystal_density_method 'not measured' 
_exptl_crystal_F_000 1014 
_exptl_absorpt_coefficient_mu 3.762 
_exptl_absorpt_correction_type ? 
_exptl_absorpt_correction_T_min 0.016 
_exptl_absorpt_correction_T_max 0.112 
_exptl_absorpt_process_details ? 

_exptl_special_details 
; 
? 
; 

_diffrn_ambient_temperature 293(2) 
_diffrn_radiation_wavelength 0.71073 
_diffrn_radiation_type MoK\a 
_diffrn_radiation_source 'fine-focus sealed tube' 
_diffrn_radiation_monochromator graphite 
_diffrn_measurement_device_type 'Bruker P4' 
_diffrn_measurement_method '\w scans' 
_diffrn_detector_area_resol_mean ? 
_diffrn_standards_number ? 
_diffrn_standards_interval_count ? 
_diffrn_standards_interval_time ? 
_diffrn_standards_decay_% ? 
_diffrn_reflns_number 6496 
_diffrn_reflns_av_R_equivalents 0.0207 
_diffrn_reflns_av_sigmaI/netI 0.0215 
_diffrn_reflns_limit_h_min -20 
_diffrn_reflns_limit_h_max 16 
_diffrn_reflns_limit_k_min -11 
_diffrn_reflns_limit_k_max 19 
_diffrn_reflns_limit_l_min -12 
_diffrn_reflns_limit_l_max 11 
_diffrn_reflns_theta_min 2.20 
_diffrn_reflns_theta_max 33.45 
_reflns_number_total 2607 
_reflns_number_gt 2343 
_reflns_threshold_expression >2sigma(I) 

_computing_data_collection 'Bruker XSCANS' 
_computing_cell_refinement 'Bruker XSCANS' 
_computing_data_reduction 'Bruker SHELXTL' 
_computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics 'Bruker SHELXTL' 
_computing_publication_material 'Bruker SHELXTL' 

_refine_special_details 
; 
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and 
goodness of fit S are based on F^2^, conventional R-factors R are based on
F, with F set to zero for negative F^2^. The threshold expression of F^2^ >
2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
not relevant to the choice of reflections for refinement. R-factors based 
on F^2^ 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/[\s^2^(Fo^2^)+(0.0400P)^2^+0.0500P] where P=(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary direct 
_atom_sites_solution_secondary difmap 
_atom_sites_solution_hydrogens geom 
_refine_ls_hydrogen_treatment mixed 
_refine_ls_extinction_method none 
_refine_ls_extinction_coef ? 
_refine_ls_number_reflns 2607 
_refine_ls_number_parameters 108 
_refine_ls_number_restraints 0 
_refine_ls_R_factor_all 0.0276 
_refine_ls_R_factor_gt 0.0249 
_refine_ls_wR_factor_ref 0.0681 
_refine_ls_wR_factor_gt 0.0673 
_refine_ls_goodness_of_fit_ref 1.075 
_refine_ls_restrained_S_all 1.075 
_refine_ls_shift/su_max 0.006 
_refine_ls_shift/su_mean 0.001 

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 
Zn1 Zn 0.379466(12) 0.121604(12) 0.03942(2) 0.01483(6) Uani 0.93 1 d P . . 
Co1 Co 0.379466(12) 0.121604(12) 0.03942(2) 0.01483(6) Uani 0.07 1 d P . . 
P1 P 0.5000 0.04065(4) -0.2500 0.01348(10) Uani 1 2 d S . . 
P2 P 0.35859(3) 0.37079(3) 0.09849(5) 0.01636(8) Uani 1 1 d . . . 
N1 N 0.34670(10) 0.20788(10) 0.47128(17) 0.0231(3) Uani 1 1 d . . . 
H1A H 0.4008 0.1697 0.5056 0.028 Uiso 1 1 calc R . . 
H1B H 0.3558 0.2324 0.3707 0.028 Uiso 1 1 calc R . . 
C1 C 0.33715(13) 0.29637(14) 0.5844(2) 0.0287(3) Uani 1 1 d . . . 
H1C H 0.3958 0.3408 0.5829 0.034 Uiso 1 1 calc R . . 
H1D H 0.3344 0.2701 0.6949 0.034 Uiso 1 1 calc R . . 
C2 C 0.24434(13) 0.35946(13) 0.5373(2) 0.0275(4) Uani 1 1 d . . . 
H2A H 0.2379 0.4143 0.6173 0.033 Uiso 1 1 calc R . . 
H2B H 0.2502 0.3920 0.4316 0.033 Uiso 1 1 calc R . . 
O1 O 0.48694(9) 0.11166(8) -0.10177(14) 0.0192(2) Uani 1 1 d . . . 
O2 O 0.40548(8) 0.02525(9) 0.21860(14) 0.0235(2) Uani 1 1 d . . . 
O3 O 0.41086(13) 0.38719(10) -0.06404(19) 0.0377(3) Uani 1 1 d . . . 
H3 H 0.4031 0.4426 -0.1240 0.040(6) Uiso 1 1 d R . . 
O4 O 0.24964(9) 0.39597(10) 0.0763(2) 0.0357(3) Uani 1 1 d . . . 
O5 O 0.40798(8) 0.44434(9) 0.22904(15) 0.0266(3) Uani 1 1 d . . . 
H5 H 0.5000 0.4331 0.2499 0.119(19) Uiso 1 2 d SR . . 
O6 O 0.38102(10) 0.25902(8) 0.14665(15) 0.0241(2) 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 
Zn1 0.01401(9) 0.01329(9) 0.01717(9) 0.00068(5) 0.00123(6) 0.00146(5) 
Co1 0.01401(9) 0.01329(9) 0.01717(9) 0.00068(5) 0.00123(6) 0.00146(5) 
P1 0.0149(2) 0.0114(2) 0.0144(2) 0.000 0.00255(16) 0.000 
P2 0.01555(17) 0.01239(16) 0.02087(18) -0.00036(12) -0.00006(13) 0.00063(11)

N1 0.0218(6) 0.0242(6) 0.0238(6) 0.0050(5) 0.0049(5) 0.0088(5) 
C1 0.0245(8) 0.0320(8) 0.0293(8) -0.0054(7) 0.0003(6) -0.0022(6) 
C2 0.0329(9) 0.0172(7) 0.0334(9) -0.0006(6) 0.0089(7) 0.0025(6) 
O1 0.0192(5) 0.0201(5) 0.0190(5) -0.0067(4) 0.0052(4) -0.0044(4) 
O2 0.0232(5) 0.0236(5) 0.0247(5) 0.0093(4) 0.0070(4) 0.0096(4) 
O3 0.0584(10) 0.0254(6) 0.0321(7) 0.0073(5) 0.0213(7) 0.0046(6) 
O4 0.0183(6) 0.0326(7) 0.0538(9) -0.0120(6) -0.0113(6) 0.0054(5) 
O5 0.0192(5) 0.0206(5) 0.0386(7) -0.0133(5) -0.0059(5) 0.0024(4) 
O6 0.0363(7) 0.0130(5) 0.0228(5) -0.0001(4) 0.0016(5) 0.0036(4) 

_geom_special_details 
; 
All esds (except the esd in the dihedral angle between two l.s. planes) are
estimated using the full covariance matrix. The cell esds are taken 
into account individually in the estimation of esds in distances, angles 
and torsion angles; correlations between esds in cell parameters are only 
used when they are defined by crystal symmetry. An approximate (isotropic) 
treatment of cell esds is used for estimating esds 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 
Zn1 O4 1.9128(14) 7 ? 
Zn1 O1 1.9229(13) . ? 
Zn1 O2 1.9285(11) . ? 
Zn1 O6 1.9689(11) . ? 
Co1 O4 1.9128(14) 7 ? 
Co1 O1 1.9229(13) . ? 
Co1 O2 1.9285(11) . ? 
Co1 O6 1.9689(11) . ? 
P1 O2 1.5247(11) 6 ? 
P1 O2 1.5247(11) 5_655 ? 
P1 O1 1.5398(11) . ? 
P1 O1 1.5398(11) 2_654 ? 
P2 O4 1.4888(13) . ? 
P2 O6 1.5104(11) . ? 
P2 O5 1.5339(12) . ? 
P2 O3 1.5689(15) . ? 
N1 C1 1.477(2) . ? 
N1 C2 1.490(2) 7_556 ? 
C1 C2 1.505(2) . ? 
C2 N1 1.490(2) 7_556 ? 
O2 P1 1.5247(11) 5_655 ? 
O4 Co1 1.9128(14) 7 ? 
O4 Zn1 1.9128(14) 7 ? 

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 
O4 Zn1 O1 112.53(6) 7 . ? 
O4 Zn1 O2 113.58(6) 7 . ? 
O1 Zn1 O2 108.60(5) . . ? 
O4 Zn1 O6 107.59(5) 7 . ? 
O1 Zn1 O6 110.32(5) . . ? 
O2 Zn1 O6 103.86(5) . . ? 
O4 Co1 O1 112.53(6) 7 . ? 
O4 Co1 O2 113.58(6) 7 . ? 
O1 Co1 O2 108.60(5) . . ? 
O4 Co1 O6 107.59(5) 7 . ? 
O1 Co1 O6 110.32(5) . . ? 
O2 Co1 O6 103.86(5) . . ? 
O2 P1 O2 112.66(10) 6 5_655 ? 
O2 P1 O1 108.31(6) 6 . ? 
O2 P1 O1 109.99(7) 5_655 . ? 
O2 P1 O1 109.99(7) 6 2_654 ? 
O2 P1 O1 108.31(6) 5_655 2_654 ? 
O1 P1 O1 107.46(9) . 2_654 ? 
O4 P2 O6 114.14(8) . . ? 
O4 P2 O5 108.18(7) . . ? 
O6 P2 O5 109.69(7) . . ? 
O4 P2 O3 111.58(10) . . ? 
O6 P2 O3 104.85(7) . . ? 
O5 P2 O3 108.24(8) . . ? 
C1 N1 C2 111.22(13) . 7_556 ? 
N1 C1 C2 111.39(13) . . ? 
N1 C2 C1 110.71(14) 7_556 . ? 
P1 O1 Zn1 130.80(7) . . ? 
P1 O1 Co1 130.80(7) . . ? 
Zn1 O1 Co1 0.000(9) . . ? 
P1 O2 Zn1 125.33(7) 5_655 . ? 
P1 O2 Co1 125.33(7) 5_655 . ? 
Zn1 O2 Co1 0.000(13) . . ? 
P2 O4 Co1 150.34(10) . 7 ? 
P2 O4 Zn1 150.34(10) . 7 ? 
Co1 O4 Zn1 0.000(5) 7 7 ? 
P2 O6 Zn1 137.62(8) . . ? 
P2 O6 Co1 137.62(8) . . ? 
Zn1 O6 Co1 0.000(14) . . ? 

loop_ 
_geom_hbond_atom_site_label_D 
_geom_hbond_atom_site_label_H 
_geom_hbond_atom_site_label_A 
_geom_hbond_distance_DH 
_geom_hbond_distance_HA 
_geom_hbond_distance_DA 
_geom_hbond_angle_DHA 
_geom_hbond_site_symmetry_A 
O5 H5 O5 1.24 1.24 2.457(2) 166.6 2_655 
O3 H3 O5 0.87 1.89 2.7451(17) 169.5 6_565 
N1 H1A O1 0.90 1.80 2.6872(17) 169.5 2_655 
N1 H1B O6 0.90 1.92 2.8142(19) 169.7 . 

_diffrn_measured_fraction_theta_max 0.948 
_diffrn_reflns_theta_full 33.45 
_diffrn_measured_fraction_theta_full 0.948 
_refine_diff_density_max 0.819 
_refine_diff_density_min -0.594 
_refine_diff_density_rms 0.104