# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2008
data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Hongbin Du'
_publ_contact_author_email       HBDU@NJU.EDU.CN

_publ_section_title              
;
Synthesis of an Open-Framework Copper- Germanium
Phosphate [Cu(H2O)2(OH)]2Ge(PO4)2
;
loop_
_publ_author_name
'Hongbin Du.'
'Yi-Zhi Li.'
'Yan Liu.'
'You Song.'
'Xiao-Li Yang.'
;
Xiao-Zeng You
;
'Jun Zhang.'

data_a
_database_code_depnum_ccdc_archive 'CCDC 676131'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            (Cu(H2O)2(OH))2Ge(PO4)2
_chemical_melting_point          ?
_chemical_formula_moiety         'Cu2 Ge H10 O14 P2'
_chemical_formula_sum            'Cu2 Ge H10 O14 P2'
_chemical_formula_weight         495.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 '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'
O O 0.0106 0.0060 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/n '
_symmetry_space_group_name_Hall  '-P 2yn'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   5.0941(8)
_cell_length_b                   8.4928(13)
_cell_length_c                   12.3899(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.290(2)
_cell_angle_gamma                90.00
_cell_volume                     535.89(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    1364
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      25.99

_exptl_crystal_description       stick
_exptl_crystal_colour            blue-sky
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.072
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             484
_exptl_absorpt_coefficient_mu    7.099
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.14
_exptl_absorpt_correction_T_max  0.18
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      291(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            2785
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_sigmaI/netI    0.0560
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.91
_diffrn_reflns_theta_max         25.99
_reflns_number_total             1054
_reflns_number_gt                837
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2000)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  SHELXTL
_computing_molecular_graphics    SHELXTL
_computing_publication_material  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^)+(0.05P)^2^+1.55P] 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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1054
_refine_ls_number_parameters     88
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0509
_refine_ls_wR_factor_ref         0.1082
_refine_ls_wR_factor_gt          0.1052
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_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
Cu1 Cu 0.26180(17) -0.05430(11) 0.73357(7) 0.0289(3) Uani 1 1 d . . .
Ge1 Ge 0.5000 0.0000 1.0000 0.0284(3) Uani 1 2 d S . .
O1 O -0.0145(10) 0.0429(6) 0.8155(4) 0.0322(12) Uani 1 1 d . . .
O2 O 0.2634(10) 0.1647(6) 0.9683(4) 0.0298(11) Uani 1 1 d . . .
O3 O -0.2244(10) 0.1484(6) 0.9811(4) 0.0312(12) Uani 1 1 d . . .
O4 O -0.0217(10) 0.3359(6) 0.8542(4) 0.0315(12) Uani 1 1 d . . .
O5 O 0.5063(10) -0.0674(6) 0.8577(4) 0.0298(11) Uani 1 1 d . . .
H5A H 0.6665 -0.0214 0.8310 0.036 Uiso 1 1 d R . .
O6 O 0.0095(10) -0.0534(6) 0.6110(4) 0.0324(12) Uani 1 1 d . . .
H6A H -0.1415 -0.0613 0.6382 0.039 Uiso 1 1 d R . .
H6B H 0.0354 -0.1387 0.5770 0.039 Uiso 1 1 d R . .
O7 O 0.4490(10) 0.1921(6) 0.6829(4) 0.0344(12) Uani 1 1 d . . .
H7B H 0.3157 0.2721 0.6825 0.041 Uiso 1 1 d R . .
H7A H 0.5192 0.1825 0.6119 0.041 Uiso 1 1 d R . .
P1 P 0.0010(4) 0.1711(2) 0.90163(16) 0.0284(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
Cu1 0.0292(5) 0.0269(5) 0.0305(5) -0.0100(4) -0.0001(4) 0.0092(4)
Ge1 0.0258(5) 0.0299(6) 0.0291(6) 0.0004(5) -0.0089(4) 0.0095(5)
O1 0.025(3) 0.033(3) 0.038(3) -0.009(2) -0.010(2) 0.003(2)
O2 0.036(3) 0.028(3) 0.025(3) -0.004(2) -0.010(2) -0.002(2)
O3 0.033(3) 0.028(3) 0.032(3) -0.009(2) 0.004(2) -0.001(2)
O4 0.034(3) 0.031(3) 0.029(3) 0.008(2) -0.009(2) 0.004(2)
O5 0.028(3) 0.031(3) 0.030(3) -0.001(2) -0.009(2) -0.003(2)
O6 0.029(3) 0.034(3) 0.034(3) -0.011(2) -0.003(2) 0.009(2)
O7 0.033(3) 0.035(3) 0.035(3) 0.005(2) 0.010(2) -0.003(2)
P1 0.0249(9) 0.0312(11) 0.0295(9) 0.0007(8) 0.0090(7) 0.0078(8)

_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
Cu1 O1 1.938(5) . ?
Cu1 O5 1.961(5) . ?
Cu1 O4 1.967(5) 2_546 ?
Cu1 O6 1.967(5) . ?
Cu1 O7 2.390(5) . ?
Ge1 O5 1.854(5) . ?
Ge1 O5 1.854(5) 3_657 ?
Ge1 O2 1.882(5) 3_657 ?
Ge1 O2 1.882(5) . ?
Ge1 O3 1.905(5) 1_655 ?
Ge1 O3 1.905(5) 3_557 ?
O1 P1 1.526(5) . ?
O2 P1 1.556(5) . ?
O3 P1 1.541(6) . ?
O3 Ge1 1.905(5) 1_455 ?
O4 P1 1.521(5) . ?
O4 Cu1 1.967(5) 2_556 ?
O5 H5A 0.9701 . ?
O6 H6A 0.8500 . ?
O6 H6B 0.8499 . ?
O7 H7B 0.9600 . ?
O7 H7A 0.9600 . ?

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
O1 Cu1 O5 94.0(2) . . ?
O1 Cu1 O4 175.6(2) . 2_546 ?
O5 Cu1 O4 89.0(2) . 2_546 ?
O1 Cu1 O6 86.2(2) . . ?
O5 Cu1 O6 176.7(2) . . ?
O4 Cu1 O6 90.6(2) 2_546 . ?
O1 Cu1 O7 93.6(2) . . ?
O5 Cu1 O7 90.3(2) . . ?
O4 Cu1 O7 89.6(2) 2_546 . ?
O6 Cu1 O7 92.9(2) . . ?
O5 Ge1 O5 180.000(2) . 3_657 ?
O5 Ge1 O2 86.8(2) . 3_657 ?
O5 Ge1 O2 93.2(2) 3_657 3_657 ?
O5 Ge1 O2 93.2(2) . . ?
O5 Ge1 O2 86.8(2) 3_657 . ?
O2 Ge1 O2 180.000(2) 3_657 . ?
O5 Ge1 O3 93.4(2) . 1_655 ?
O5 Ge1 O3 86.6(2) 3_657 1_655 ?
O2 Ge1 O3 92.7(2) 3_657 1_655 ?
O2 Ge1 O3 87.3(2) . 1_655 ?
O5 Ge1 O3 86.6(2) . 3_557 ?
O5 Ge1 O3 93.4(2) 3_657 3_557 ?
O2 Ge1 O3 87.3(2) 3_657 3_557 ?
O2 Ge1 O3 92.7(2) . 3_557 ?
O3 Ge1 O3 180.0(3) 1_655 3_557 ?
P1 O1 Cu1 130.1(3) . . ?
P1 O2 Ge1 132.5(3) . . ?
P1 O3 Ge1 136.3(3) . 1_455 ?
P1 O4 Cu1 127.1(3) . 2_556 ?
Ge1 O5 Cu1 134.7(3) . . ?
Ge1 O5 H5A 103.5 . . ?
Cu1 O5 H5A 103.5 . . ?
Cu1 O6 H6A 105.9 . . ?
Cu1 O6 H6B 105.8 . . ?
H6A O6 H6B 106.3 . . ?
Cu1 O7 H7B 109.5 . . ?
Cu1 O7 H7A 109.0 . . ?
H7B O7 H7A 109.5 . . ?
O4 P1 O1 112.6(3) . . ?
O4 P1 O3 108.1(3) . . ?
O1 P1 O3 109.3(3) . . ?
O4 P1 O2 107.1(3) . . ?
O1 P1 O2 112.1(3) . . ?
O3 P1 O2 107.5(3) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.99
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.713
_refine_diff_density_min         -0.900
_refine_diff_density_rms         0.177