Disilver(I) trinickel(II) hydrogenphosphate bis(phosphate), Ag~2~Ni~3~(HPO~4~)(PO~4~)~2~
Assani, Abderrazzak; El Ammari, Lahcen; Zriouil, Mohammed; Saadi, Mohamed; Acta Crystallographica Section E 67 (2011) i40–; doi:10.1107/S1600536811021167

data_2230843
_publ_section_title
;
 Disilver(I) trinickel(II) hydrogenphosphate bis(phosphate),
 Ag~2~Ni~3~(HPO~4~)(PO~4~)~2~
;
_journal_coeditor_code           RU2005
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i40
_journal_paper_doi               10.1107/S1600536811021167
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'Ag2 Ni3 (H P O4) (P O4)2'
_chemical_formula_moiety         'Ag2 H Ni3 O12 P3'
_chemical_formula_structural     'Ag2 Ni3 (H P O4)(P O4)2'
_chemical_formula_sum            'Ag2 H Ni3 O12 P3'
_chemical_formula_weight         677.79
_chemical_name_systematic
;
Disilver(I) trinickel(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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.9233(3)
_cell_length_b                   6.5678(2)
_cell_length_c                   10.6629(3)
_cell_measurement_reflns_used    1125
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.0
_cell_measurement_theta_min      3.15
_cell_volume                     905.04(4)
_computing_cell_refinement       'APEX2 (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'APEX2 (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 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker X8 APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0172
_diffrn_reflns_av_sigmaI/netI    0.0177
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3762
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         3.15
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.983
_exptl_absorpt_correction_T_max  0.4705
_exptl_absorpt_correction_T_min  0.3815
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(MULABS; Blessing, 1995)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    4.974
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.813
_refine_diff_density_min         -1.116
_refine_ls_abs_structure_details 'Flack (1983), 467 Friedel pairs'
_refine_ls_abs_structure_Flack   0.55(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     99
_refine_ls_number_reflns         1125
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0249
_refine_ls_R_factor_gt           0.0239
_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^)+(0.0356P)^2^+1.7344P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0591
_refine_ls_wR_factor_ref         0.0596
_reflns_number_gt                1103
_reflns_number_total             1125
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ru2005.cif
_cod_data_source_block           I
_cod_database_code               2230843
_cod_database_fobs_code          2230843