# Electronic Supplementary Material for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350

_publ_contact_author_name        'Li-Min Zheng'
_publ_contact_author_email       LMZHENG@NETRA.NJU.EDU.CN

_publ_section_title              
;
[M(OOCC6H4PO3H)(H2O)] (M(II) = Mn, Co, Ni):
Layered Metal Phosphonates Showing Variable Magnetic Behaviors
;
loop_
_publ_author_name
'Li-Min Zheng.'
'Deng-Ke Cao.'
'Silvio Decurtins'
'Tony D Keene'
'Jin-Tang Li.'

# Attachment 'Co.cif'

data_2
_database_code_depnum_ccdc_archive 'CCDC 692232'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C7 H7 Co O6 P'
_chemical_formula_sum            'C7 H7 Co O6 P'
_chemical_formula_weight         277.03

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'Pbca '
_symmetry_space_group_name_Hall  '-P 2ac 2ab'

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'
'-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                   8.999(5)
_cell_length_b                   8.614(5)
_cell_length_c                   22.506(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1744.6(17)
_cell_formula_units_Z            8
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       flake
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.109
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1112
_exptl_absorpt_coefficient_mu    2.155
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.456
_exptl_absorpt_correction_T_max  0.934
_exptl_absorpt_process_details   'SADABS, Bruker(2000)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      273(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7650
_diffrn_reflns_av_R_equivalents  0.1192
_diffrn_reflns_av_sigmaI/netI    0.0741
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.90
_diffrn_reflns_theta_max         26.00
_reflns_number_total             1707
_reflns_number_gt                1467
_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 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 > 2sigma(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)+(0.0585P)²+4.1059P] where P=(Fo²+2Fc²)/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         1707
_refine_ls_number_parameters     137
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0590
_refine_ls_wR_factor_ref         0.1410
_refine_ls_wR_factor_gt          0.1329
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.100
_refine_ls_shift/su_mean         0.026

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
Co1 Co 0.62937(7) 0.37541(7) 0.49325(3) 0.0174(3) Uani 1 1 d . . .
P1 P 0.37469(13) 0.29459(12) 0.58698(5) 0.0154(3) Uani 1 1 d . . .
O1 O 0.6360(4) 0.1501(3) 0.52119(16) 0.0218(8) Uani 1 1 d . . .
O2 O 0.7332(4) -0.0590(3) 0.56262(15) 0.0233(8) Uani 1 1 d . . .
O3 O 0.4343(4) 0.4020(3) 0.53976(14) 0.0183(7) Uani 1 1 d . . .
O4 O 0.3014(4) 0.1474(3) 0.56595(15) 0.0190(7) Uani 1 1 d . . .
O5 O 0.2588(4) 0.3903(3) 0.62434(16) 0.0246(8) Uani 1 1 d . . .
H1 H 0.2278 0.4631 0.6044 0.029 Uiso 1 1 calc R . .
O1W O 0.4943(4) 0.2869(4) 0.41965(15) 0.0295(8) Uani 1 1 d . . .
H1B H 0.4119 0.2359 0.4277 0.035 Uiso 1 1 d R . .
H1A H 0.5524 0.2319 0.3954 0.035 Uiso 1 1 d R . .
C1 C 0.6655(5) 0.0690(5) 0.5660(2) 0.0172(10) Uani 1 1 d . . .
C2 C 0.6242(5) 0.1254(5) 0.6272(2) 0.0202(11) Uani 1 1 d . . .
C3 C 0.7126(6) 0.0712(6) 0.6738(2) 0.0286(12) Uani 1 1 d . . .
H3 H 0.7864 -0.0013 0.6657 0.034 Uiso 1 1 calc R . .
C4 C 0.6942(7) 0.1214(6) 0.7310(3) 0.0358(14) Uani 1 1 d . . .
H4 H 0.7536 0.0823 0.7613 0.043 Uiso 1 1 calc R . .
C5 C 0.5861(7) 0.2308(6) 0.7432(2) 0.0333(13) Uani 1 1 d . . .
H5 H 0.5747 0.2683 0.7817 0.040 Uiso 1 1 calc R . .
C6 C 0.4961(6) 0.2841(5) 0.6988(2) 0.0252(11) Uani 1 1 d . . .
H6 H 0.4218 0.3553 0.7078 0.030 Uiso 1 1 calc R . .
C7 C 0.5133(6) 0.2335(5) 0.6397(2) 0.0180(10) 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
Co1 0.0173(4) 0.0141(4) 0.0208(4) 0.0024(2) 0.0024(3) 0.0011(2)
P1 0.0147(6) 0.0124(5) 0.0190(7) 0.0013(4) 0.0005(5) -0.0004(4)
O1 0.026(2) 0.0154(15) 0.0239(19) 0.0030(14) 0.0014(15) 0.0047(14)
O2 0.025(2) 0.0187(16) 0.0265(19) 0.0050(13) 0.0031(16) 0.0069(14)
O3 0.0175(18) 0.0158(14) 0.0217(17) 0.0041(12) -0.0003(15) 0.0015(14)
O4 0.0185(18) 0.0155(14) 0.0230(18) 0.0030(13) -0.0042(15) -0.0048(13)
O5 0.0249(19) 0.0213(16) 0.027(2) 0.0054(14) 0.0085(17) 0.0058(15)
O1W 0.024(2) 0.0287(18) 0.035(2) -0.0016(15) 0.0003(17) -0.0034(16)
C1 0.014(2) 0.014(2) 0.023(3) 0.0000(18) 0.002(2) -0.0024(18)
C2 0.019(3) 0.018(2) 0.024(3) 0.0048(18) -0.003(2) -0.0030(19)
C3 0.024(3) 0.032(3) 0.029(3) 0.004(2) 0.000(2) 0.003(2)
C4 0.036(3) 0.044(3) 0.028(3) 0.008(2) -0.013(3) -0.005(3)
C5 0.040(3) 0.042(3) 0.018(3) -0.003(2) 0.000(3) -0.006(3)
C6 0.026(3) 0.026(2) 0.024(3) -0.003(2) 0.003(2) -0.002(2)
C7 0.022(3) 0.0103(19) 0.022(2) 0.0000(17) 0.004(2) -0.0037(18)

_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
Co1 O1 2.041(3) . ?
Co1 O4 2.052(4) 4_556 ?
Co1 O3 2.056(4) . ?
Co1 O2 2.071(3) 8_765 ?
Co1 O3 2.134(3) 5_666 ?
Co1 O1W 2.191(4) . ?
P1 O4 1.506(3) . ?
P1 O3 1.508(3) . ?
P1 O5 1.573(4) . ?
P1 C7 1.801(5) . ?
O1 C1 1.255(6) . ?
O2 C1 1.262(5) . ?
O2 Co1 2.071(3) 8_755 ?
O3 Co1 2.134(3) 5_666 ?
O4 Co1 2.052(4) 4_456 ?
O5 H1 0.8200 . ?
O1W H1B 0.8808 . ?
O1W H1A 0.8917 . ?
C1 C2 1.507(7) . ?
C2 C3 1.397(7) . ?
C2 C7 1.394(7) . ?
C3 C4 1.369(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.382(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.365(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.408(6) . ?
C6 H6 0.9300 . ?

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 Co1 O4 95.00(13) . 4_556 ?
O1 Co1 O3 88.51(13) . . ?
O4 Co1 O3 170.11(14) 4_556 . ?
O1 Co1 O2 90.57(14) . 8_765 ?
O4 Co1 O2 93.72(15) 4_556 8_765 ?
O3 Co1 O2 95.50(14) . 8_765 ?
O1 Co1 O3 165.73(14) . 5_666 ?
O4 Co1 O3 93.59(12) 4_556 5_666 ?
O3 Co1 O3 81.25(13) . 5_666 ?
O2 Co1 O3 100.23(13) 8_765 5_666 ?
O1 Co1 O1W 85.31(14) . . ?
O4 Co1 O1W 83.94(15) 4_556 . ?
O3 Co1 O1W 87.13(14) . . ?
O2 Co1 O1W 175.06(13) 8_765 . ?
O3 Co1 O1W 84.28(13) 5_666 . ?
O4 P1 O3 116.82(19) . . ?
O4 P1 O5 108.6(2) . . ?
O3 P1 O5 106.92(18) . . ?
O4 P1 C7 105.35(19) . . ?
O3 P1 C7 113.4(2) . . ?
O5 P1 C7 105.1(2) . . ?
C1 O1 Co1 141.5(3) . . ?
C1 O2 Co1 124.9(3) . 8_755 ?
P1 O3 Co1 126.45(19) . . ?
P1 O3 Co1 134.5(2) . 5_666 ?
Co1 O3 Co1 98.75(13) . 5_666 ?
P1 O4 Co1 127.96(18) . 4_456 ?
P1 O5 H1 109.5 . . ?
Co1 O1W H1B 119.0 . . ?
Co1 O1W H1A 108.8 . . ?
H1B O1W H1A 110.8 . . ?
O1 C1 O2 122.7(4) . . ?
O1 C1 C2 120.2(4) . . ?
O2 C1 C2 117.1(4) . . ?
C3 C2 C7 118.6(5) . . ?
C3 C2 C1 116.0(4) . . ?
C7 C2 C1 125.3(4) . . ?
C4 C3 C2 122.2(5) . . ?
C4 C3 H3 118.9 . . ?
C2 C3 H3 118.9 . . ?
C3 C4 C5 119.1(5) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C6 C5 C4 120.1(5) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C7 121.4(5) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
C2 C7 C6 118.5(5) . . ?
C2 C7 P1 123.9(4) . . ?
C6 C7 P1 117.1(4) . . ?

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 H1 O4 0.82 1.83 2.631(4) 166.6 8_665
O1W H1B O2 0.88 2.02 2.864(5) 160.6 5_656
O1W H1A O5 0.89 2.18 2.996(5) 151.8 4_556

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.628
_refine_diff_density_min         -0.577
_refine_diff_density_rms         0.147

# Attachment 'Mn.cif'

data_3
_database_code_depnum_ccdc_archive 'CCDC 692233'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C7 H7 Mn O6 P'
_chemical_formula_sum            'C7 H7 Mn O6 P'
_chemical_formula_weight         273.04

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'Pbca '
_symmetry_space_group_name_Hall  '-P 2ac 2ab'

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'
'-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                   9.190(2)
_cell_length_b                   8.684(2)
_cell_length_c                   22.670(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1809.2(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       flake
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.005
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1096
_exptl_absorpt_coefficient_mu    1.640
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.545
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_process_details   'SADABS, Bruker(2000)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      273(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10090
_diffrn_reflns_av_R_equivalents  0.0713
_diffrn_reflns_av_sigmaI/netI    0.0650
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.85
_diffrn_reflns_theta_max         28.27
_reflns_number_total             2197
_reflns_number_gt                1646
_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 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 > 2sigma(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)+(0.0326P)²+0.0000P] where P=(Fo²+2Fc²)/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         2197
_refine_ls_number_parameters     137
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0404
_refine_ls_wR_factor_ref         0.0895
_refine_ls_wR_factor_gt          0.0835
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_restrained_S_all      0.989
_refine_ls_shift/su_max          0.003
_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
Mn1 Mn 0.63792(5) 0.37821(5) 0.495111(19) 0.02184(15) Uani 1 1 d . . .
P1 P 0.37598(8) 0.29599(9) 0.58915(3) 0.01730(18) Uani 1 1 d . . .
O1 O 0.6329(2) 0.1513(2) 0.52621(9) 0.0268(5) Uani 1 1 d . . .
O2 O 0.7243(2) -0.0570(2) 0.56737(9) 0.0301(5) Uani 1 1 d . . .
O3 O 0.4329(2) 0.4013(2) 0.54127(8) 0.0191(4) Uani 1 1 d . . .
O4 O 0.3049(2) 0.1492(2) 0.56863(8) 0.0215(5) Uani 1 1 d . . .
O5 O 0.2611(2) 0.3910(2) 0.62606(9) 0.0264(5) Uani 1 1 d . . .
H1 H 0.2430 0.4720 0.6090 0.032 Uiso 1 1 calc R . .
O1W O 0.4968(2) 0.2859(3) 0.41762(9) 0.0391(6) Uani 1 1 d . . .
H1B H 0.4144 0.2349 0.4257 0.047 Uiso 1 1 d R . .
H1A H 0.5550 0.2308 0.3934 0.047 Uiso 1 1 d R . .
C1 C 0.6598(3) 0.0718(3) 0.57036(13) 0.0202(6) Uani 1 1 d . . .
C2 C 0.6223(3) 0.1312(3) 0.63098(12) 0.0224(7) Uani 1 1 d . . .
C3 C 0.7080(4) 0.0799(4) 0.67695(13) 0.0329(8) Uani 1 1 d . . .
H3 H 0.7784 0.0052 0.6698 0.039 Uiso 1 1 calc R . .
C4 C 0.6910(4) 0.1378(4) 0.73382(15) 0.0396(9) Uani 1 1 d . . .
H4 H 0.7502 0.1028 0.7642 0.048 Uiso 1 1 calc R . .
C5 C 0.5872(4) 0.2460(4) 0.74466(13) 0.0386(9) Uani 1 1 d . . .
H5 H 0.5766 0.2862 0.7824 0.046 Uiso 1 1 calc R . .
C6 C 0.4974(3) 0.2964(4) 0.69962(12) 0.0282(7) Uani 1 1 d . . .
H6 H 0.4259 0.3692 0.7077 0.034 Uiso 1 1 calc R . .
C7 C 0.5120(3) 0.2400(3) 0.64217(11) 0.0188(6) 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
Mn1 0.0207(3) 0.0184(3) 0.0264(3) 0.00511(19) 0.0051(2) 0.00288(19)
P1 0.0164(4) 0.0150(4) 0.0205(4) 0.0017(3) 0.0007(3) -0.0001(3)
O1 0.0363(14) 0.0171(12) 0.0270(11) 0.0041(9) 0.0034(10) 0.0032(9)
O2 0.0296(13) 0.0218(13) 0.0388(12) 0.0042(10) 0.0041(10) 0.0081(10)
O3 0.0167(10) 0.0168(11) 0.0238(10) 0.0051(8) 0.0021(8) 0.0018(8)
O4 0.0192(11) 0.0176(11) 0.0275(11) 0.0030(9) -0.0059(9) -0.0029(8)
O5 0.0290(13) 0.0215(13) 0.0287(12) 0.0073(9) 0.0094(9) 0.0081(9)
O1W 0.0320(14) 0.0387(16) 0.0468(14) -0.0033(12) 0.0014(11) -0.0049(11)
C1 0.0131(15) 0.0163(16) 0.0313(16) 0.0013(13) 0.0016(12) -0.0035(11)
C2 0.0184(16) 0.0234(17) 0.0254(15) 0.0045(13) -0.0023(12) -0.0028(13)
C3 0.0271(19) 0.036(2) 0.0353(19) 0.0081(15) -0.0031(15) 0.0047(15)
C4 0.037(2) 0.049(3) 0.0323(19) 0.0142(17) -0.0146(17) -0.0048(18)
C5 0.048(2) 0.045(2) 0.0221(17) -0.0031(15) -0.0059(16) -0.0070(18)
C6 0.0304(18) 0.0291(19) 0.0251(16) -0.0029(14) 0.0011(14) -0.0020(14)
C7 0.0199(15) 0.0181(16) 0.0186(15) 0.0019(12) -0.0019(12) -0.0048(12)

_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
Mn1 O1 2.093(2) . ?
Mn1 O4 2.121(2) 4_556 ?
Mn1 O2 2.145(2) 8_765 ?
Mn1 O3 2.164(2) . ?
Mn1 O3 2.1844(19) 5_666 ?
Mn1 O1W 2.326(2) . ?
P1 O4 1.506(2) . ?
P1 O3 1.5125(19) . ?
P1 O5 1.580(2) . ?
P1 C7 1.801(3) . ?
O1 C1 1.241(3) . ?
O2 C1 1.268(3) . ?
O2 Mn1 2.145(2) 8_755 ?
O3 Mn1 2.1844(19) 5_666 ?
O4 Mn1 2.121(2) 4_456 ?
O5 H1 0.8200 . ?
O1W H1B 0.8961 . ?
O1W H1A 0.9027 . ?
C1 C2 1.508(4) . ?
C2 C3 1.380(4) . ?
C2 C7 1.409(4) . ?
C3 C4 1.393(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.361(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.384(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.398(4) . ?
C6 H6 0.9300 . ?

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 Mn1 O4 98.02(8) . 4_556 ?
O1 Mn1 O2 90.15(8) . 8_765 ?
O4 Mn1 O2 97.04(9) 4_556 8_765 ?
O1 Mn1 O3 84.56(7) . . ?
O4 Mn1 O3 165.80(8) 4_556 . ?
O2 Mn1 O3 96.91(8) 8_765 . ?
O1 Mn1 O3 161.07(8) . 5_666 ?
O4 Mn1 O3 93.26(7) 4_556 5_666 ?
O2 Mn1 O3 103.54(8) 8_765 5_666 ?
O3 Mn1 O3 80.91(7) . 5_666 ?
O1 Mn1 O1W 85.28(8) . . ?
O4 Mn1 O1W 81.38(8) 4_556 . ?
O2 Mn1 O1W 174.89(8) 8_765 . ?
O3 Mn1 O1W 84.94(8) . . ?
O3 Mn1 O1W 81.43(8) 5_666 . ?
O4 P1 O3 116.10(11) . . ?
O4 P1 O5 108.41(12) . . ?
O3 P1 O5 107.19(11) . . ?
O4 P1 C7 106.18(12) . . ?
O3 P1 C7 113.71(12) . . ?
O5 P1 C7 104.56(12) . . ?
C1 O1 Mn1 142.3(2) . . ?
C1 O2 Mn1 123.25(19) . 8_755 ?
P1 O3 Mn1 126.30(11) . . ?
P1 O3 Mn1 134.26(12) . 5_666 ?
Mn1 O3 Mn1 99.09(7) . 5_666 ?
P1 O4 Mn1 128.26(11) . 4_456 ?
P1 O5 H1 109.5 . . ?
Mn1 O1W H1B 119.2 . . ?
Mn1 O1W H1A 108.2 . . ?
H1B O1W H1A 111.2 . . ?
O1 C1 O2 122.7(3) . . ?
O1 C1 C2 120.0(3) . . ?
O2 C1 C2 117.2(3) . . ?
C3 C2 C7 119.4(3) . . ?
C3 C2 C1 116.6(3) . . ?
C7 C2 C1 123.9(3) . . ?
C2 C3 C4 121.2(3) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C5 C4 C3 119.7(3) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C6 120.2(3) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C5 C6 C7 121.3(3) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C6 C7 C2 118.2(3) . . ?
C6 C7 P1 117.4(2) . . ?
C2 C7 P1 124.1(2) . . ?

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
O1W H1A O5 0.90 2.21 3.039(3) 151.7 4_556
O1W H1B O2 0.90 2.01 2.863(3) 158.8 5_656
O5 H1 O4 0.82 1.84 2.663(3) 177.2 8_665

_diffrn_measured_fraction_theta_max 0.979
_diffrn_reflns_theta_full        28.27
_diffrn_measured_fraction_theta_full 0.979
_refine_diff_density_max         0.493
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.085

# Attachment 'Ni.cif'

data_1
_database_code_depnum_ccdc_archive 'CCDC 692234'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C7 H7 Ni O6 P'
_chemical_formula_sum            'C7 H7 Ni O6 P'
_chemical_formula_weight         276.81

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'Pbca '
_symmetry_space_group_name_Hall  '-P 2ac 2ab'

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'
'-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                   8.950(3)
_cell_length_b                   8.558(3)
_cell_length_c                   22.461(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1720.4(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       flake
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.137
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1120
_exptl_absorpt_coefficient_mu    2.446
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_T_max  0.948
_exptl_absorpt_process_details   'SADABS, Bruker(2000)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      273(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9583
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_av_sigmaI/netI    0.0444
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.81
_diffrn_reflns_theta_max         28.27
_reflns_number_total             2066
_reflns_number_gt                1836
_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 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 > 2sigma(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)+(0.0740P)²+2.1396P] where P=(Fo²+2Fc²)/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         2066
_refine_ls_number_parameters     137
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0446
_refine_ls_wR_factor_ref         0.1259
_refine_ls_wR_factor_gt          0.1198
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.002

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
Ni1 Ni 0.62600(5) 0.37451(5) 0.49221(2) 0.01376(17) Uani 1 1 d . . .
P1 P 0.37409(8) 0.29530(10) 0.58596(4) 0.0128(2) Uani 1 1 d . . .
O1 O 0.6389(3) 0.1527(3) 0.51977(12) 0.0186(5) Uani 1 1 d . . .
O2 O 0.7387(3) -0.0571(3) 0.56071(11) 0.0193(5) Uani 1 1 d . . .
O3 O 0.4344(2) 0.4047(3) 0.53885(10) 0.0141(5) Uani 1 1 d . . .
O4 O 0.3016(2) 0.1465(3) 0.56422(11) 0.0152(5) Uani 1 1 d . . .
O5 O 0.2551(3) 0.3903(3) 0.62298(12) 0.0205(6) Uani 1 1 d . . .
H1 H 0.2308 0.4688 0.6044 0.025 Uiso 1 1 calc R . .
O1W O 0.4936(3) 0.2865(3) 0.42116(11) 0.0230(6) Uani 1 1 d . . .
H1B H 0.4112 0.2355 0.4292 0.028 Uiso 1 1 d R . .
H1A H 0.5517 0.2315 0.3970 0.028 Uiso 1 1 d R . .
C1 C 0.6693(3) 0.0707(4) 0.56410(15) 0.0142(6) Uani 1 1 d . . .
C2 C 0.6276(4) 0.1261(4) 0.62610(16) 0.0166(7) Uani 1 1 d . . .
C3 C 0.7154(4) 0.0701(5) 0.67195(17) 0.0247(8) Uani 1 1 d . . .
H3 H 0.7898 -0.0025 0.6636 0.030 Uiso 1 1 calc R . .
C4 C 0.6950(5) 0.1197(5) 0.73007(18) 0.0288(9) Uani 1 1 d . . .
H4 H 0.7552 0.0806 0.7604 0.035 Uiso 1 1 calc R . .
C5 C 0.5847(5) 0.2277(5) 0.74281(17) 0.0287(9) Uani 1 1 d . . .
H5 H 0.5718 0.2635 0.7816 0.034 Uiso 1 1 calc R . .
C6 C 0.4938(4) 0.2823(4) 0.69764(16) 0.0236(8) Uani 1 1 d . . .
H6 H 0.4184 0.3533 0.7066 0.028 Uiso 1 1 calc R . .
C7 C 0.5127(3) 0.2331(4) 0.63896(15) 0.0149(6) 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
Ni1 0.0122(3) 0.0113(3) 0.0178(3) 0.00174(16) 0.00136(15) 0.00045(15)
P1 0.0116(4) 0.0102(4) 0.0167(4) 0.0014(3) 0.0003(3) -0.0003(3)
O1 0.0206(13) 0.0145(12) 0.0209(12) 0.0022(10) -0.0018(10) 0.0025(10)
O2 0.0200(12) 0.0144(11) 0.0237(13) 0.0020(10) 0.0023(10) 0.0050(10)
O3 0.0118(10) 0.0109(10) 0.0194(12) 0.0032(9) 0.0010(9) 0.0010(9)
O4 0.0122(10) 0.0117(11) 0.0217(12) 0.0024(9) -0.0047(9) -0.0022(9)
O5 0.0205(12) 0.0160(12) 0.0249(14) 0.0043(10) 0.0058(10) 0.0061(10)
O1W 0.0176(11) 0.0203(13) 0.0311(14) -0.0022(11) -0.0002(10) -0.0035(10)
C1 0.0105(13) 0.0136(15) 0.0184(16) 0.0007(13) 0.0008(12) -0.0036(12)
C2 0.0162(15) 0.0154(17) 0.0181(17) 0.0006(13) -0.0013(12) -0.0032(12)
C3 0.0224(17) 0.0257(18) 0.0259(19) 0.0022(15) -0.0031(15) 0.0053(15)
C4 0.0282(19) 0.037(2) 0.022(2) 0.0073(16) -0.0101(16) -0.0022(17)
C5 0.030(2) 0.038(2) 0.0175(18) -0.0043(16) -0.0008(15) -0.0020(18)
C6 0.0237(17) 0.0236(18) 0.0234(19) -0.0020(15) 0.0021(14) -0.0002(15)
C7 0.0148(14) 0.0115(14) 0.0184(16) 0.0006(12) -0.0017(12) -0.0002(12)

_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
Ni1 O1 2.000(3) . ?
Ni1 O4 2.027(2) 4_556 ?
Ni1 O3 2.026(2) . ?
Ni1 O2 2.043(2) 8_765 ?
Ni1 O3 2.086(2) 5_666 ?
Ni1 O1W 2.126(3) . ?
P1 O4 1.510(2) . ?
P1 O3 1.512(2) . ?
P1 O5 1.577(2) . ?
P1 C7 1.800(3) . ?
O1 C1 1.248(4) . ?
O2 C1 1.260(4) . ?
O2 Ni1 2.043(2) 8_755 ?
O3 Ni1 2.086(2) 5_666 ?
O4 Ni1 2.027(2) 4_456 ?
O5 H1 0.8200 . ?
O1W H1B 0.8758 . ?
O1W H1A 0.8877 . ?
C1 C2 1.518(5) . ?
C2 C3 1.381(5) . ?
C2 C7 1.407(4) . ?
C3 C4 1.385(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.382(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.382(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.394(5) . ?
C6 H6 0.9300 . ?

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 Ni1 O4 93.70(10) . 4_556 ?
O1 Ni1 O3 90.56(10) . . ?
O4 Ni1 O3 172.24(10) 4_556 . ?
O1 Ni1 O2 90.26(10) . 8_765 ?
O4 Ni1 O2 92.11(10) 4_556 8_765 ?
O3 Ni1 O2 94.35(10) . 8_765 ?
O1 Ni1 O3 168.09(10) . 5_666 ?
O4 Ni1 O3 94.14(9) 4_556 5_666 ?
O3 Ni1 O3 80.68(10) . 5_666 ?
O2 Ni1 O3 98.40(10) 8_765 5_666 ?
O1 Ni1 O1W 85.89(10) . . ?
O4 Ni1 O1W 86.06(10) 4_556 . ?
O3 Ni1 O1W 87.79(10) . . ?
O2 Ni1 O1W 175.61(10) 8_765 . ?
O3 Ni1 O1W 85.72(10) 5_666 . ?
O4 P1 O3 116.68(14) . . ?
O4 P1 O5 108.37(14) . . ?
O3 P1 O5 106.90(13) . . ?
O4 P1 C7 105.11(14) . . ?
O3 P1 C7 113.57(14) . . ?
O5 P1 C7 105.62(15) . . ?
C1 O1 Ni1 142.5(2) . . ?
C1 O2 Ni1 125.9(2) . 8_755 ?
P1 O3 Ni1 125.79(13) . . ?
P1 O3 Ni1 134.62(14) . 5_666 ?
Ni1 O3 Ni1 99.32(10) . 5_666 ?
P1 O4 Ni1 127.61(13) . 4_456 ?
P1 O5 H1 109.5 . . ?
Ni1 O1W H1B 119.4 . . ?
Ni1 O1W H1A 108.7 . . ?
H1B O1W H1A 110.8 . . ?
O1 C1 O2 123.2(3) . . ?
O1 C1 C2 120.2(3) . . ?
O2 C1 C2 116.6(3) . . ?
C3 C2 C7 119.2(3) . . ?
C3 C2 C1 115.8(3) . . ?
C7 C2 C1 124.8(3) . . ?
C2 C3 C4 121.4(4) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C5 C4 C3 119.6(3) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C6 119.6(3) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C5 C6 C7 121.4(3) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
C6 C7 C2 118.7(3) . . ?
C6 C7 P1 116.9(3) . . ?
C2 C7 P1 124.1(3) . . ?

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
O1W H1A O5 0.89 2.15 2.959(4) 152.0 4_556
O1W H1B O2 0.88 2.04 2.888(3) 161.3 5_656
O5 H1 O4 0.82 1.79 2.609(3) 173.8 8_665

_diffrn_measured_fraction_theta_max 0.968
_diffrn_reflns_theta_full        28.27
_diffrn_measured_fraction_theta_full 0.968
_refine_diff_density_max         0.648
_refine_diff_density_min         -0.580
_refine_diff_density_rms         0.128


