Sodium silver tricobalt bis(diphosphate) and sodium silver copper(II) diphosphate
Bennazha, J.; Boukhari, Ali; Holt, Elizabeth M.; Acta Crystallographica Section C 58 (2002) i87–i89; doi:10.1107/S0108270102008922

data_2012792
_publ_section_title
;
 Sodium silver tricobalt bis(diphosphate) and sodium silver copper(II)
 diphosphate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i87
_journal_page_last               i89
_journal_paper_doi               10.1107/S0108270102008922
_journal_volume                  58
_journal_year                    2002
_chemical_formula_structural     'Ag0.58  Na1.42 Co3 (P2 O7)2'
_chemical_formula_sum            'Ag0.58 Co3 Na1.42 O14 P4'
_chemical_formula_weight         619.88
_chemical_name_common            'Sodium silver tricobalt diphosphate'
_chemical_name_systematic
;
Sodium silver tricobalt diphosphate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                80.930(10)
_cell_angle_beta                 81.80(3)
_cell_angle_gamma                72.92(2)
_cell_formula_units_Z            2
_cell_length_a                   5.296(2)
_cell_length_b                   6.3590(10)
_cell_length_c                   16.238(4)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      10.08
_cell_measurement_theta_min      5.84
_cell_volume                     513.5(3)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1991)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Syntex P4 four-circle'
_diffrn_measurement_method       \q/2\q
_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  0.021
_diffrn_reflns_av_sigmaI/netI    0.043
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            3887
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.55
_diffrn_standards_decay_%        0.000
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.641
_exptl_absorpt_correction_T_max  0.515
_exptl_absorpt_correction_T_min  0.467
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(XEMP; Siemens, 1991)'
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    4.009
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.06
_refine_diff_density_min         -0.07
_refine_ls_extinction_coef       0.0048(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         2995
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.050
_refine_ls_R_factor_gt           0.040
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0663P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.101
_refine_ls_wR_factor_ref         0.107
_reflns_number_gt                2534
_reflns_number_total             2995
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br1368.cif
_cod_data_source_block           I
_cod_original_cell_volume        513.5(2)
_cod_original_formula_sum        'Ag0.58  Co3 Na1.42 O14 P4 '
_cod_database_code               2012792
_cod_database_fobs_code          2012792