#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:35:29 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179978 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/72/7027219.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_7027219
loop_
_publ_author_name
'Distler, Anne'
'Lohse, Douglas L.'
'Sevov, Slavi C.'
_publ_section_title
;
 Chains, planes, and tunnels of metal diphosphonates: synthesis,
 structure, and characterization of Na3Co(O3PCH2PO3)(OH),
 Na3Mg(O3PCH2PO3)F·H2O, Na2Co(O3PCH2PO3)·H2O,
 NaCo2(O3PCH2CH2CH2PO3)(OH), and Co2(O3PCH2PO3)(H2O)
;
_journal_issue                   11
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1805
_journal_paper_doi               10.1039/a809671f
_journal_year                    1999
_chemical_formula_sum            'C3 H7 Co2 Na O7 P2'
_chemical_formula_weight         357.88
_chemical_name_common            'sodium-cobalt propylene diphosphonate'
_chemical_name_systematic
;
 NaCo2(O3PCH2CH2CH2PO3)(OH)
;
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   6.123(1)
_cell_length_b                   16.634(3)
_cell_length_c                   18.780(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1912.7(6)
_computing_cell_refinement       CAD4_(Enraf-Nonius,_1977)
_computing_data_collection       CAD4_(Enraf-Nonius,_1977)
_computing_data_reduction        SDP_Package_(Enraf-Nonius,_1985)
_computing_molecular_graphics    SHELXTL-V5.0
_computing_publication_material  SHELXTL-V5.0
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       omega-2theta
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1339
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            962
_diffrn_reflns_theta_max         24.96
_diffrn_reflns_theta_min         2.17
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  '2 hours'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.857
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.4656
_exptl_absorpt_correction_type   Xabs
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    2.486
_exptl_crystal_description       plate
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.708
_refine_diff_density_min         -0.907
_refine_diff_density_rms         0.243
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.097
_refine_ls_goodness_of_fit_obs   1.083
_refine_ls_matrix_type           full
_refine_ls_number_parameters     87
_refine_ls_number_reflns         962
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.096
_refine_ls_restrained_S_obs      1.082
_refine_ls_R_factor_all          0.1122
_refine_ls_R_factor_obs          0.0608
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0244P)²+26.0684P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1467
_refine_ls_wR_factor_obs         0.1121
_reflns_number_observed          607
_reflns_number_total             962
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            809671fsup1.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0244P)^2^+26.0684P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0244P)^2^+26.0684P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1912.7(7)
_cod_original_sg_symbol_H-M      Cmcm
_cod_database_code               7027219
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'x+1/2, -y+1/2, z-1/2'
'-x+1/2, y+1/2, z'
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
Co1 Co 0.0000 0.43124(11) 0.55967(10) 0.0111(5) Uani 1 d S
Co2 Co 0.2500 0.2500 0.5000 0.0113(5) Uani 1 d S
P1 P 0.0000 0.3714(2) 0.4013(2) 0.0128(9) Uani 1 d S
P2 P 0.5000 0.3908(2) 0.5997(2) 0.0099(8) Uani 1 d S
O1 O 0.5000 0.3316(6) 0.5372(5) 0.014(2) Uani 1 d S
O2 O 0.2980(13) 0.4448(4) 0.5970(3) 0.023(2) Uani 1 d .
O3 O 0.2104(12) 0.3226(3) 0.4104(3) 0.014(2) Uani 1 d .
O4 O 0.0000 0.3062(5) 0.5534(5) 0.008(2) Uani 1 d SD
H H 0.0000 0.2977(189) 0.6060(30) 0.198(169) Uiso 1 d SD
O5 O 0.0000 0.4428(5) 0.4537(5) 0.013(2) Uiso 1 d S
C1 C 0.0000 0.4186(8) 0.3160(7) 0.018(4) Uani 1 d S
H1A H -0.1273 0.4533(8) 0.3138(7) 0.022 Uiso 0.50 calc PR
H1B H 0.1273 0.4533(8) 0.3138(7) 0.022 Uiso 0.50 calc PR
C2 C 0.5000 0.3356(9) 0.6829(7) 0.022(4) Uani 1 d S
H2A H 0.3724 0.3011(9) 0.6836(7) 0.026 Uiso 0.50 calc PR
H2B H 0.6276 0.3011(9) 0.6836(7) 0.026 Uiso 0.50 calc PR
C3 C 0.5000 0.3848(14) 0.7500 0.033(7) Uani 1 d S
H3A H 0.3721 0.4192(14) 0.7500 0.039 Uiso 0.50 calc SPR
H3B H 0.6279 0.4192(14) 0.7500 0.039 Uiso 0.50 calc SPR
C4 C 0.0000 0.3674(13) 0.2500 0.033(7) Uani 1 d S
H4A H 0.1282 0.3332(13) 0.2500 0.040 Uiso 0.50 calc SPR
H4B H -0.1282 0.3332(13) 0.2500 0.040 Uiso 0.50 calc SPR
Na Na 0.5000 0.4191(3) 0.4289(3) 0.031(2) Uani 1 d S
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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O2 Co1 O2 136.1(4) . 12
O2 Co1 O5 110.1(2) . .
O2 Co1 O5 110.1(2) 12 .
O2 Co1 O4 97.7(2) . .
O2 Co1 O4 97.7(2) 12 .
O5 Co1 O4 92.3(4) . .
O2 Co1 O5 85.9(2) . 9_566
O2 Co1 O5 85.9(2) 12 9_566
O5 Co1 O5 77.6(4) . 9_566
O4 Co1 O5 169.9(4) . 9_566
O4 Co2 O4 179.998(1) . 13_556
O4 Co2 O3 92.5(3) . .
O4 Co2 O3 87.5(3) 13_556 .
O4 Co2 O3 87.5(3) . 13_556
O4 Co2 O3 92.5(3) 13_556 13_556
O3 Co2 O3 179.999(2) . 13_556
O4 Co2 O1 94.8(2) . .
O4 Co2 O1 85.2(2) 13_556 .
O3 Co2 O1 88.8(3) . .
O3 Co2 O1 91.2(3) 13_556 .
O4 Co2 O1 85.2(2) . 13_556
O4 Co2 O1 94.8(2) 13_556 13_556
O3 Co2 O1 91.2(3) . 13_556
O3 Co2 O1 88.8(3) 13_556 13_556
O1 Co2 O1 180.0 . 13_556
O4 Co2 Na 81.5(2) . 13_556
O4 Co2 Na 98.5(2) 13_556 13_556
O3 Co2 Na 136.8(2) . 13_556
O3 Co2 Na 43.2(2) 13_556 13_556
O1 Co2 Na 134.2(3) . 13_556
O1 Co2 Na 45.8(3) 13_556 13_556
O4 Co2 Na 98.5(2) . .
O4 Co2 Na 81.5(2) 13_556 .
O3 Co2 Na 43.2(2) . .
O3 Co2 Na 136.8(2) 13_556 .
O1 Co2 Na 45.8(3) . .
O1 Co2 Na 134.2(3) 13_556 .
Na Co2 Na 180.0 13_556 .
O3 P1 O3 114.4(5) 12 .
O3 P1 O5 109.7(3) 12 .
O3 P1 O5 109.7(3) . .
O3 P1 C1 109.5(3) 12 .
O3 P1 C1 109.5(3) . .
O5 P1 C1 103.5(5) . .
O3 P1 Na 46.4(3) 12 1_455
O3 P1 Na 156.4(3) . 1_455
O5 P1 Na 72.91(12) . 1_455
C1 P1 Na 92.1(2) . 1_455
O3 P1 Na 156.4(3) 12 .
O3 P1 Na 46.4(3) . .
O5 P1 Na 72.91(12) . .
C1 P1 Na 92.1(2) . .
Na P1 Na 145.6(2) 1_455 .
O2 P2 O2 107.9(6) . 12_655
O2 P2 O1 110.6(3) . .
O2 P2 O1 110.6(3) 12_655 .
O2 P2 C2 109.1(4) . .
O2 P2 C2 109.1(4) 12_655 .
O1 P2 C2 109.6(6) . .
O2 P2 Na 54.2(3) . 9_666
O2 P2 Na 54.2(3) 12_655 9_666
O1 P2 Na 120.3(4) . 9_666
C2 P2 Na 130.1(5) . 9_666
O2 P2 Na 83.2(3) . .
O2 P2 Na 83.2(3) 12_655 .
O1 P2 Na 48.3(4) . .
C2 P2 Na 157.9(5) . .
Na P2 Na 72.0(2) 9_666 .
P2 O1 Co2 130.6(3) . .
P2 O1 Co2 130.6(3) . 8_556
Co2 O1 Co2 90.1(3) . 8_556
P2 O1 Na 104.4(5) . .
Co2 O1 Na 95.9(3) . .
Co2 O1 Na 95.9(3) 8_556 .
P2 O2 Co1 134.0(4) . .
P2 O2 Na 97.6(4) . 9_666
Co1 O2 Na 118.0(3) . 9_666
P1 O3 Co2 119.6(4) . .
P1 O3 Na 106.3(3) . .
Co2 O3 Na 100.5(3) . .
Co2 O4 Co2 96.3(3) 8_456 .
Co2 O4 Co1 118.8(3) 8_456 .
Co2 O4 Co1 118.8(3) . .
Co2 O4 H 114.7(100) 8_456 .
Co2 O4 H 114.7(100) . .
Co1 O4 H 94.9(100) . .
P1 O5 Co1 124.1(5) . .
P1 O5 Co1 133.5(5) . 9_566
Co1 O5 Co1 102.4(4) . 9_566
C4 C1 P1 119.4(10) . .
C4 C1 H1A 107.5(4) . .
P1 C1 H1A 107.5(2) . .
C4 C1 H1B 107.5(4) . .
P1 C1 H1B 107.5(2) . .
H1A C1 H1B 107.0 . .
C3 C2 P2 116.6(11) . .
C3 C2 H2A 108.2(5) . .
P2 C2 H2A 108.2(2) . .
C3 C2 H2B 108.2(5) . .
P2 C2 H2B 108.2(2) . .
H2A C2 H2B 107.3 . .
C2 C3 C2 114.0(17) . 10_557
C2 C3 H3A 108.7(5) . .
C2 C3 H3A 108.7(5) 10_557 .
C2 C3 H3B 108.7(4) . .
C2 C3 H3B 108.7(4) 10_557 .
H3A C3 H3B 107.6 . .
C1 C4 C1 111.0(17) 10_556 .
C1 C4 H4A 109.4(4) 10_556 .
C1 C4 H4A 109.4(4) . .
C1 C4 H4B 109.4(4) 10_556 .
C1 C4 H4B 109.4(4) . .
H4A C4 H4B 108.0 . .
O3 Na O3 94.4(4) 12_655 .
O3 Na O1 74.4(2) 12_655 .
O3 Na O1 74.4(2) . .
O3 Na O2 101.6(2) 12_655 9_666
O3 Na O2 153.1(3) . 9_666
O1 Na O2 130.7(3) . 9_666
O3 Na O2 153.1(3) 12_655 4_566
O3 Na O2 101.6(2) . 4_566
O1 Na O2 130.7(3) . 4_566
O2 Na O2 56.2(3) 9_666 4_566
O3 Na P1 120.9(3) 12_655 .
O3 Na P1 27.3(2) . .
O1 Na P1 89.29(14) . .
O2 Na P1 129.3(2) 9_666 .
O2 Na P1 74.5(2) 4_566 .
O3 Na P1 27.3(2) 12_655 1_655
O3 Na P1 120.9(3) . 1_655
O1 Na P1 89.29(14) . 1_655
O2 Na P1 74.5(2) 9_666 1_655
O2 Na P1 129.3(2) 4_566 1_655
P1 Na P1 145.6(2) . 1_655
O3 Na P2 129.1(2) 12_655 9_666
O3 Na P2 129.1(2) . 9_666
O1 Na P2 135.3(3) . 9_666
O2 Na P2 28.2(2) 9_666 9_666
O2 Na P2 28.2(2) 4_566 9_666
P1 Na P2 102.52(11) . 9_666
P1 Na P2 102.52(11) 1_655 9_666
O3 Na P2 92.6(2) 12_655 .
O3 Na P2 92.6(2) . .
O1 Na P2 27.2(2) . .
O2 Na P2 108.0(2) 9_666 .
O2 Na P2 108.0(2) 4_566 .
P1 Na P2 97.14(13) . .
P1 Na P2 97.14(13) 1_655 .
P2 Na P2 108.0(2) 9_666 .
O3 Na Co2 80.8(2) 12_655 .
O3 Na Co2 36.2(2) . .
O1 Na Co2 38.3(2) . .
O2 Na Co2 168.1(3) 9_666 .
O2 Na Co2 124.2(2) 4_566 .
P1 Na Co2 55.95(8) . .
P1 Na Co2 106.44(15) 1_655 .
P2 Na Co2 149.76(11) 9_666 .
P2 Na Co2 60.12(11) . .
O3 Na Co2 36.2(2) 12_655 8_556
O3 Na Co2 80.8(2) . 8_556
O1 Na Co2 38.3(2) . 8_556
O2 Na Co2 124.2(2) 9_666 8_556
O2 Na Co2 168.1(3) 4_566 8_556
P1 Na Co2 106.44(15) . 8_556
P1 Na Co2 55.95(8) 1_655 8_556
P2 Na Co2 149.76(12) 9_666 8_556
P2 Na Co2 60.12(11) . 8_556
Co2 Na Co2 52.36(8) . 8_556
O3 Na Na 125.0(2) 12_655 9_666
O3 Na Na 125.0(2) . 9_666
O1 Na Na 80.8(3) . 9_666
O2 Na Na 61.2(2) 9_666 9_666
O2 Na Na 61.2(2) 4_566 9_666
P1 Na Na 106.84(12) . 9_666
P1 Na Na 106.84(12) 1_655 9_666
P2 Na Na 54.4(2) 9_666 9_666
P2 Na Na 53.6(2) . 9_666
Co2 Na Na 107.7(2) . 9_666
Co2 Na Na 107.7(2) 8_556 9_666
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O2 1.968(8) .
Co1 O2 1.968(8) 12
Co1 O5 1.999(9) .
Co1 O4 2.083(8) .
Co1 O5 2.110(9) 9_566
Co2 O4 2.055(6) .
Co2 O4 2.056(6) 13_556
Co2 O3 2.086(6) .
Co2 O3 2.086(6) 13_556
Co2 O1 2.162(6) .
Co2 O1 2.162(6) 13_556
Co2 Na 3.470(5) 13_556
Co2 Na 3.470(5) .
P1 O3 1.533(7) 12
P1 O3 1.533(7) .
P1 O5 1.542(9) .
P1 C1 1.784(13) .
P1 Na 3.205(2) 1_455
P1 Na 3.205(2) .
P2 O2 1.529(7) .
P2 O2 1.529(8) 12_655
P2 O1 1.533(10) .
P2 C2 1.812(14) .
P2 Na 3.206(7) 9_666
P2 Na 3.242(8) .
O1 Co2 2.162(6) 8_556
O1 Na 2.500(11) .
O2 Na 2.624(9) 9_666
O3 Na 2.417(8) .
O4 Co2 2.055(6) 8_456
O4 H 1.00(3) .
O5 Co1 2.110(9) 9_566
C1 C4 1.50(2) .
C1 H1A 0.97 .
C1 H1B 0.97 .
C2 C3 1.50(2) .
C2 H2A 0.97 .
C2 H2B 0.97 .
C3 C2 1.50(2) 10_557
C3 H3A 0.97 .
C3 H3B 0.97 .
C4 C1 1.50(2) 10_556
C4 H4A 0.97 .
C4 H4B 0.97 .
Na O3 2.417(8) 12_655
Na O2 2.624(9) 9_666
Na O2 2.624(8) 4_566
Na P1 3.205(2) 1_655
Na P2 3.206(7) 9_666
Na Co2 3.470(5) 8_556
Na Na 3.790(13) 9_666
