#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/03/2230312.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_2230312
loop_
_publ_author_name
'Zouihri, Hafid'
'Saadi, Mohammed'
'Jaber, Boujemaa'
'El Ammari, Lehcen'
_publ_section_title
;
 Silver(I) diaquamagnesium catena-borodiphosphate(V)
 monohydrate, AgMg(H₂O)₂[BP₂O₈]·H₂O
;
_journal_coeditor_code           FJ2421
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i39
_journal_paper_doi               10.1107/S1600536811019477
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'Ag Mg (H2 O)2 [B P2 O8], H2 O'
_chemical_formula_moiety         'Ag B H6 Mg O11 P2'
_chemical_formula_structural     'Ag Mg (H2O)2 B (PO4)2 H2O'
_chemical_formula_sum            'Ag B H6 Mg O11 P2'
_chemical_formula_weight         386.98
_chemical_name_systematic
;
Silver(I) diaquamagnesium catena-borodiphosphate(V) monohydrate
;
_space_group_IT_number           179
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 65 2 (0 0 1)'
_symmetry_space_group_name_H-M   'P 65 2 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   9.4577(4)
_cell_length_b                   9.4577(4)
_cell_length_c                   15.8301(13)
_cell_measurement_pressure       101
_cell_measurement_reflns_used    1553
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      32.96
_cell_measurement_theta_min      2.49
_cell_volume                     1226.27(12)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD detector'
_diffrn_measurement_method       'ω and φ'
_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  0.0309
_diffrn_reflns_av_sigmaI/netI    0.0146
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            18120
_diffrn_reflns_theta_full        32.96
_diffrn_reflns_theta_max         32.96
_diffrn_reflns_theta_min         2.49
_exptl_absorpt_coefficient_mu    2.991
_exptl_absorpt_correction_T_max  0.741
_exptl_absorpt_correction_T_min  0.705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.144
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.592
_refine_diff_density_min         -1.556
_refine_ls_abs_structure_details 'Flack (1983), 543 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.01(5)
_refine_ls_extinction_coef       0.0049(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     76
_refine_ls_number_reflns         1553
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0365
_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)+(0.0472P)²+4.7811P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0998
_refine_ls_wR_factor_ref         0.1006
_reflns_number_gt                1517
_reflns_number_total             1553
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            fj2421.cif
_cod_data_source_block           I
_cod_original_cell_volume        1226.27(7)
_cod_original_sg_symbol_Hall     'P 65 2 ( 0 0 1)'
_cod_database_code               2230312
_cod_database_fobs_code          2230312
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, -x, -z+1/6'
'y, x, -z+2/3'
'x-y, -y, -z'
'-x+y, y, -z+1/2'
'x, x-y, -z+5/6'
'-x, -x+y, -z+1/3'
'-y, x-y, z+2/3'
'y, -x+y, z+1/6'
'x-y, x, z+5/6'
'-x+y, -x, z+1/3'
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 0.18579(4) 0.81421(4) 1.0833 0.03836(17) Uani d S 1 2 . .
Mg Mg 0.10244(16) 0.55122(8) 0.9167 0.0065(2) Uani d S 1 2 . .
P P1 0.16930(8) 0.78125(8) 0.75206(4) 0.00471(13) Uani d . 1 1 . .
B B1 -0.1513(2) 0.6974(5) 0.7500 0.0052(6) Uani d S 1 2 . .
O O1 0.1362(3) 0.6230(3) 0.79151(13) 0.0098(4) Uani d . 1 1 . .
O O2 0.3176(3) 0.9319(3) 0.78429(13) 0.0103(4) Uani d . 1 1 . .
O O3 0.1801(3) 0.7639(3) 0.65405(12) 0.0070(3) Uani d . 1 1 . .
O O4 0.0211(2) 0.8082(2) 0.76691(12) 0.0067(3) Uani d . 1 1 . .
O O5 0.1244(8) 1.0000 1.0000 0.082(3) Uani d S 1 2 . .
H H5A 0.0727 0.9715 1.0473 0.098 Uiso d R 1 1 . .
O O6 0.2931(3) 0.7990(3) 0.94403(14) 0.0129(4) Uani d . 1 1 . .
H H6A 0.3869 0.8124 0.9579 0.016 Uiso d R 1 1 . .
H H6B 0.3096 0.8516 0.8974 0.016 Uiso d R 1 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 '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'
Mg Mg 0.0486 0.0363 '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
O6 Ag1 O6 3_667 . 131.89(11) ?
O6 Ag1 O5 3_667 . 148.09(10) ?
O6 Ag1 O5 . . 79.32(11) ?
O6 Ag1 O5 3_667 3_667 79.32(11) ?
O6 Ag1 O5 . 3_667 148.09(10) ?
O5 Ag1 O5 . 3_667 71.0(2) ?
O2 Mg O2 10_455 4_456 94.25(15) ?
O2 Mg O1 10_455 . 99.94(9) ?
O2 Mg O1 4_456 . 90.53(9) ?
O2 Mg O1 10_455 7_566 90.53(9) ?
O2 Mg O1 4_456 7_566 99.94(9) ?
O1 Mg O1 . 7_566 164.64(15) ?
O2 Mg O6 10_455 . 89.01(10) ?
O2 Mg O6 4_456 . 175.52(10) ?
O1 Mg O6 . . 85.88(9) ?
O1 Mg O6 7_566 . 83.08(9) ?
O2 Mg O6 10_455 7_566 175.52(10) ?
O2 Mg O6 4_456 7_566 89.01(10) ?
O1 Mg O6 . 7_566 83.08(9) ?
O1 Mg O6 7_566 7_566 85.88(9) ?
O6 Mg O6 . 7_566 87.91(14) ?
O1 P1 O2 . . 115.72(13) ?
O1 P1 O4 . . 110.01(12) ?
O2 P1 O4 . . 106.40(12) ?
O1 P1 O3 . . 107.40(12) ?
O2 P1 O3 . . 110.86(12) ?
O4 P1 O3 . . 106.05(11) ?
O4 B1 O4 . 6_456 102.9(3) ?
O4 B1 O3 . 8_556 113.29(11) ?
O4 B1 O3 6_456 8_556 112.88(11) ?
O4 B1 O3 . 10_455 112.88(11) ?
O4 B1 O3 6_456 10_455 113.29(11) ?
O3 B1 O3 8_556 10_455 102.0(3) ?
H6A O6 H6B . . 104.9 ?
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 O6 3_667 2.461(2) ?
Ag1 O6 . 2.462(2) ?
Ag1 O5 . 2.487(4) ?
Ag1 O5 3_667 2.487(4) ?
Ag1 Mg . 3.4363(4) ?
Ag1 Mg 3_667 3.4363(4) ?
Mg O2 10_455 2.053(2) ?
Mg O2 4_456 2.053(2) ?
Mg O1 . 2.067(2) ?
Mg O1 7_566 2.067(2) ?
Mg O6 . 2.169(3) ?
Mg O6 7_566 2.169(3) ?
P1 O1 . 1.503(2) ?
P1 O2 . 1.503(2) ?
P1 O4 . 1.563(2) ?
P1 O3 . 1.569(2) ?
B1 O4 . 1.455(3) ?
B1 O4 6_456 1.455(3) ?
B1 O3 8_556 1.480(3) ?
B1 O3 10_455 1.480(3) ?
O2 Mg 4_566 2.053(2) ?
O3 B1 8_556 1.480(3) ?
O5 Ag1 5_677 2.487(4) ?
O5 H5A . 0.8600 ?
O6 H6A . 0.8600 ?
O6 H6B . 0.8600 ?
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
O6 H6A O3 12_565 0.86 1.89 2.744(3) 175
O5 H5A O5 3_667 0.86 2.06 2.889(3) 162
O6 H6B O2 . 0.86 1.93 2.781(3) 170
