Silver(I) diaquamagnesium <i>catena</i>-borodiphosphate(V) monohydrate, AgMg(H~2~O)~2~[BP~2~O~8~]·H~2~O
Zouihri, Hafid; Saadi, Mohammed; Jaber, Boujemaa; El Ammari, Lehcen; Acta Crystallographica Section E 67 (2011) i39–; doi:10.1107/S1600536811019477

data_2230312
_publ_section_title
;
 Silver(I) diaquamagnesium <i>catena</i>-borodiphosphate(V)
 monohydrate, AgMg(H~2~O)~2~[BP~2~O~8~]&#x00B7;H~2~O
;
_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 <i>catena</i>-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       '\w and \f'
_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+0.001xFc^2^\l^3^/sin(2\q)]^-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/[\s^2^(Fo^2^)+(0.0472P)^2^+4.7811P] where P=(Fo^2^+2Fc^2^)/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>2\s(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