#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/07/2230799.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2230799
loop_
_publ_author_name
'Assani, Abderrazzak'
'El Ammari, Lahcen'
'Zriouil, Mohammed'
'Saadi, Mohamed'
_publ_section_title
;
 Disilver(I) tricobalt(II) hydrogenphosphate bis(phosphate),
 Ag₂Co₃(HPO₄)(PO₄)₂
;
_journal_coeditor_code           MG2119
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i41
_journal_paper_doi               10.1107/S1600536811022598
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'Ag2 Co3 (H P O4) (P O4)2'
_chemical_formula_moiety         'Ag2 Co3 H O12 P3'
_chemical_formula_structural     Ag2Co3(PO4)2(HPO4)
_chemical_formula_sum            'Ag2 Co3 H O12 P3'
_chemical_formula_weight         678.44
_chemical_name_systematic
;
Disilver(I) tricobalt(II) hydrogenphosphate bis(phosphate)
;
_space_group_IT_number           46
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'I 2 -2a'
_symmetry_space_group_name_H-M   'I m a 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.9814(4)
_cell_length_b                   6.5948(2)
_cell_length_c                   10.7062(3)
_cell_measurement_reflns_used    1388
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      3.14
_cell_volume                     916.55(5)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker X8 APEX'
_diffrn_measurement_method       'φ and ω'
_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  0.0209
_diffrn_reflns_av_sigmaI/netI    0.0226
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3966
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         3.14
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.112
_exptl_absorpt_correction_T_max  0.4236
_exptl_absorpt_correction_T_min  0.3654
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(MULABS; Blessing, 1995)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    4.917
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1268
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.805
_refine_diff_density_min         -1.540
_refine_ls_abs_structure_details 'Flack (1983), 653 Friedel pairs'
_refine_ls_abs_structure_Flack   0.55(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     99
_refine_ls_number_reflns         1388
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0275
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0360P)²+2.5641P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0634
_refine_ls_wR_factor_ref         0.0637
_reflns_number_gt                1368
_reflns_number_total             1388
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            mg2119.cif
_cod_data_source_block           I
_cod_database_code               2230799
_cod_database_fobs_code          2230799
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y, z'
'x+1/2, -y, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1, y+1/2, z+1/2'
'x+1, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag Ag1 0.2500 0.61215(8) -0.01381(7) 0.03097(16) Uani d S 1 2 . .
Ag Ag2 0.0000 0.5000 -0.03770(5) 0.0448(2) Uani d S 1 2 . .
Co Co1 0.13632(3) 0.24907(9) 0.20816(6) 0.00759(11) Uani d . 1 1 . .
Co Co2 0.0000 0.5000 0.45678(7) 0.00474(13) Uani d S 1 2 . .
P P1 -0.07308(7) 0.25700(17) 0.20656(12) 0.00728(17) Uani d . 1 1 . .
P P2 0.2500 0.40742(18) 0.45614(14) 0.0051(2) Uani d S 1 2 . .
O O1 -0.1344(3) 0.4442(5) 0.1740(3) 0.0117(6) Uani d . 1 1 . .
O O2 0.0039(3) 0.2072(5) 0.1002(3) 0.0084(6) Uani d . 1 1 . .
O O3 0.0017(3) 0.2766(5) 0.3204(3) 0.0078(6) Uani d . 1 1 . .
O O4 -0.1489(3) 0.0787(5) 0.2349(3) 0.0116(7) Uani d . 1 1 . .
O O5 0.15460(18) 0.5409(4) 0.4551(3) 0.0102(5) Uani d . 1 1 . .
O O6 0.2500 0.2616(7) 0.3410(4) 0.0109(11) Uani d S 1 2 . .
O O7 0.2500 0.2663(7) 0.5736(4) 0.0083(10) Uani d S 1 2 . .
H H4 -0.2103 0.0633 0.2635 0.010 Uiso d PR 0.50 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0110 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'
Ag Ag -0.8971 1.1015 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Ag1 O1 2_565 4_565 72.52(15) ?
O1 Ag1 O5 2_565 8_464 87.09(10) ?
O1 Ag1 O5 4_565 8_464 120.52(10) ?
O1 Ag1 O5 2_565 6_564 120.52(10) ?
O1 Ag1 O5 4_565 6_564 87.09(10) ?
O5 Ag1 O5 8_464 6_564 56.35(11) ?
O1 Ag1 O7 2_565 6_554 65.44(10) ?
O1 Ag1 O7 4_565 6_554 65.44(10) ?
O5 Ag1 O7 8_464 6_554 149.47(7) ?
O5 Ag1 O7 6_564 6_554 149.47(7) ?
O1 Ag1 O6 2_565 6_554 107.39(11) ?
O1 Ag1 O6 4_565 6_554 107.39(11) ?
O5 Ag1 O6 8_464 6_554 132.08(10) ?
O5 Ag1 O6 6_564 6_554 132.08(10) ?
O7 Ag1 O6 6_554 6_554 52.78(11) ?
O1 Ag1 O4 2_565 7_454 116.18(10) ?
O1 Ag1 O4 4_565 7_454 163.45(9) ?
O5 Ag1 O4 8_464 7_454 75.15(9) ?
O5 Ag1 O4 6_564 7_454 99.02(9) ?
O7 Ag1 O4 6_554 7_454 104.24(11) ?
O6 Ag1 O4 6_554 7_454 57.31(10) ?
O1 Ag1 O4 2_565 5_554 163.45(9) ?
O1 Ag1 O4 4_565 5_554 116.18(10) ?
O5 Ag1 O4 8_464 5_554 99.02(9) ?
O5 Ag1 O4 6_564 5_554 75.15(9) ?
O7 Ag1 O4 6_554 5_554 104.24(11) ?
O6 Ag1 O4 6_554 5_554 57.31(10) ?
O4 Ag1 O4 7_454 5_554 51.87(13) ?
O3 Ag2 O3 8_454 7_454 100.42(17) ?
O3 Ag2 O2 8_454 . 77.19(9) ?
O3 Ag2 O2 7_454 . 177.52(14) ?
O3 Ag2 O2 8_454 2_565 177.52(14) ?
O3 Ag2 O2 7_454 2_565 77.19(9) ?
O2 Ag2 O2 . 2_565 105.21(15) ?
O3 Ag2 O1 8_454 . 114.25(11) ?
O3 Ag2 O1 7_454 . 126.53(11) ?
O2 Ag2 O1 . . 55.53(11) ?
O2 Ag2 O1 2_565 . 67.13(10) ?
O3 Ag2 O1 8_454 2_565 126.53(11) ?
O3 Ag2 O1 7_454 2_565 114.25(11) ?
O2 Ag2 O1 . 2_565 67.13(10) ?
O2 Ag2 O1 2_565 2_565 55.53(11) ?
O1 Ag2 O1 . 2_565 76.38(13) ?
O3 Ag2 O4 8_454 8_454 52.04(11) ?
O3 Ag2 O4 7_454 8_454 68.06(10) ?
O2 Ag2 O4 . 8_454 110.56(10) ?
O2 Ag2 O4 2_565 8_454 125.96(10) ?
O1 Ag2 O4 . 8_454 102.42(8) ?
O1 Ag2 O4 2_565 8_454 177.68(9) ?
O3 Ag2 O4 8_454 7_454 68.06(10) ?
O3 Ag2 O4 7_454 7_454 52.04(11) ?
O2 Ag2 O4 . 7_454 125.96(10) ?
O2 Ag2 O4 2_565 7_454 110.56(10) ?
O1 Ag2 O4 . 7_454 177.68(9) ?
O1 Ag2 O4 2_565 7_454 102.42(8) ?
O4 Ag2 O4 8_454 7_454 78.84(11) ?
Ag1 Ag2 Ag1 2_565 . 171.21(3) ?
O6 Co1 O1 . 2_565 95.28(16) ?
O6 Co1 O7 . 6_554 88.38(11) ?
O1 Co1 O7 2_565 6_554 86.15(16) ?
O6 Co1 O2 . . 168.69(14) ?
O1 Co1 O2 2_565 . 91.26(14) ?
O7 Co1 O2 6_554 . 101.28(12) ?
O6 Co1 O3 . . 101.28(13) ?
O1 Co1 O3 2_565 . 90.38(13) ?
O7 Co1 O3 6_554 . 170.01(13) ?
O2 Co1 O3 . . 69.40(10) ?
O6 Co1 O4 . 2 84.00(15) ?
O1 Co1 O4 2_565 2 175.52(12) ?
O7 Co1 O4 6_554 2 89.40(15) ?
O2 Co1 O4 . 2 90.18(13) ?
O3 Co1 O4 . 2 94.10(13) ?
O5 Co2 O5 2_565 . 178.97(18) ?
O5 Co2 O2 2_565 7_455 94.06(13) ?
O5 Co2 O2 . 7_455 86.71(13) ?
O5 Co2 O2 2_565 8_455 86.71(13) ?
O5 Co2 O2 . 8_455 94.06(13) ?
O2 Co2 O2 7_455 8_455 83.4(2) ?
O5 Co2 O3 2_565 2_565 94.45(13) ?
O5 Co2 O3 . 2_565 84.82(13) ?
O2 Co2 O3 7_455 2_565 93.07(11) ?
O2 Co2 O3 8_455 2_565 176.32(16) ?
O5 Co2 O3 2_565 . 84.82(13) ?
O5 Co2 O3 . . 94.45(13) ?
O2 Co2 O3 7_455 . 176.32(16) ?
O2 Co2 O3 8_455 . 93.07(11) ?
O3 Co2 O3 2_565 . 90.51(18) ?
O1 P1 O2 . . 110.1(2) ?
O1 P1 O4 . . 109.14(18) ?
O2 P1 O4 . . 112.90(19) ?
O1 P1 O3 . . 116.08(18) ?
O2 P1 O3 . . 100.93(14) ?
O4 P1 O3 . . 107.57(19) ?
O1 P1 Co1 . . 122.99(14) ?
O5 P2 O5 . 3 109.2(2) ?
O5 P2 O6 . . 110.52(15) ?
O5 P2 O6 3 . 110.52(15) ?
O5 P2 O7 . . 110.52(15) ?
O5 P2 O7 3 . 110.53(15) ?
O6 P2 O7 . . 105.5(2) ?
P1 O4 H4 . . 137.9 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ag1 O1 2_565 2.537(3) ?
Ag1 O1 4_565 2.537(3) ?
Ag1 O5 8_464 2.623(3) ?
Ag1 O5 6_564 2.623(3) ?
Ag1 O7 6_554 2.666(4) ?
Ag1 O6 6_554 2.914(5) ?
Ag1 O4 7_454 3.001(3) ?
Ag1 O4 5_554 3.001(3) ?
Ag1 Ag2 . 3.33837(16) ?
Ag2 O3 8_454 2.374(3) ?
Ag2 O3 7_454 2.374(3) ?
Ag2 O2 . 2.431(4) ?
Ag2 O2 2_565 2.431(4) ?
Ag2 O1 . 2.884(3) ?
Ag2 O1 2_565 2.884(3) ?
Ag2 O4 8_454 3.151(3) ?
Ag2 O4 7_454 3.151(3) ?
Ag2 Ag1 2_565 3.33837(16) ?
Co1 O6 . 2.051(3) ?
Co1 O1 2_565 2.055(3) ?
Co1 O7 6_554 2.065(3) ?
Co1 O2 . 2.090(3) ?
Co1 O3 . 2.128(4) ?
Co1 O4 2 2.187(3) ?
Co2 O5 2_565 2.025(2) ?
Co2 O5 . 2.025(2) ?
Co2 O2 7_455 2.056(3) ?
Co2 O2 8_455 2.056(3) ?
Co2 O3 2_565 2.074(3) ?
Co2 O3 . 2.074(3) ?
P1 O1 . 1.510(3) ?
P1 O2 . 1.550(4) ?
P1 O4 . 1.563(3) ?
P1 O3 . 1.563(4) ?
P2 O5 . 1.519(3) ?
P2 O5 3 1.520(3) ?
P2 O6 . 1.563(5) ?
P2 O7 . 1.564(5) ?
O1 Co1 2_565 2.055(3) ?
O1 O4 . 2.504(4) ?
O1 O2 . 2.509(5) ?
O1 Ag1 2_565 2.536(3) ?
O2 Co2 7_444 2.056(3) ?
O3 Ag2 7_445 2.374(3) ?
O4 Ag1 5_445 3.001(3) ?
O4 Ag2 7_445 3.151(3) ?
O4 H4 . 0.8598 ?
O5 Ag1 6_565 2.623(3) ?
O6 Co1 3 2.051(3) ?
O6 Ag1 6 2.914(5) ?
O7 Co1 8_455 2.065(3) ?
O7 Co1 6 2.065(3) ?
O7 Ag1 6 2.666(4) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O4 H4 O4 3_455 0.86 1.86 2.626(7) 148.0
