The solid solution Co~4.32~Mn~2.68~(HPO~4~)~4~(PO~4~)~2~
Boudraa, Mhamed; Merazig, Hocine; Bouacida, Sofiane; Benard-Rocherulle, Patricia; Roisnel, Thierry; Acta Crystallographica Section E 63 (2007) i168–i169; doi:10.1107/S1600536807031352

data_2214889
_publ_section_title
;
 The solid solution Co~4.32~Mn~2.68~(HPO~4~)~4~(PO~4~)~2~
;
_journal_coeditor_code           WM2131
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i168
_journal_page_last               i169
_journal_paper_doi               10.1107/S1600536807031352
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'Co4.32 Mn2.68 (H P O4)4 (P O4)2'
_chemical_formula_structural     '(Co4.32 Mn2.68) (H P O4)4 (P O4)2'
_chemical_formula_sum            'Co4.32 H4 Mn2.68 O24 P6'
_chemical_formula_weight         974.07
_chemical_name_systematic
;
cobalt manganese tetrakis(hydrogen phosphate) bis(phosphate)
;
_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_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                104.428(3)
_cell_angle_beta                 109.1800(10)
_cell_angle_gamma                101.389(3)
_cell_formula_units_Z            1
_cell_length_a                   6.5119(12)
_cell_length_b                   7.9623(12)
_cell_length_c                   9.5799(10)
_cell_measurement_reflns_used    9895
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      40.10
_cell_measurement_theta_min      2.41
_cell_volume                     432.64(11)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'APEX2 (Bruker, 2003)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and DIAMOND (Brandenburg, 2001)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2002 (Burla <i>et al.</i>,  2003)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_av_sigmaI/netI    0.0373
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10685
_diffrn_reflns_theta_full        40.36
_diffrn_reflns_theta_max         40.36
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    6.648
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.739
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             469.6
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.056
_refine_diff_density_min         -0.818
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     171
_refine_ls_number_reflns         5484
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0266
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0676P)^2^+0.8077P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0601
_refine_ls_wR_factor_ref         0.0635
_reflns_number_gt                4111
_reflns_number_total             5484
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2131.cif
_cod_data_source_block           I
_cod_database_code               2214889
_cod_database_fobs_code          2214889