Structure cristalline de la triple molybdate Ag~0.90~Al~1.06~Co~2.94~(MoO~4~)~5~
Nasri, Rawia; Chérif, Saïda Fatma; Zid, Mohamed Faouzi; Acta Crystallographica Section E 71 (2015) 388–391; doi:10.1107/S2056989015005290

data_2240511
_publ_section_title
;
 Structure cristalline de la triple molybdate
 Ag~0.90~Al~1.06~Co~2.94~(MoO~4~)~5~
;
_journal_coeditor_code           VN2089
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              388
_journal_page_last               391
_journal_paper_doi               10.1107/S2056989015005290
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'Ag0.90 Al1.06 Co2.94 (Mo O4)5'
_chemical_formula_moiety         'Ag0.90 Al1.06 Co2.94 Mo5 O20'
_chemical_formula_structural     Ag0.90Al1.06Co2.94(MoO)5
_chemical_formula_sum            'Ag0.9 Al1.06 Co2.94 Mo5 O20'
_chemical_formula_weight         1098.64
_chemical_name_systematic
;
Silver aluminiun tricobalt pentakis(tetraoxidomolybdate)
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                87.958(6)
_cell_angle_beta                 87.462(6)
_cell_angle_gamma                78.818(4)
_cell_formula_units_Z            2
_cell_length_a                   6.8547(8)
_cell_length_b                   6.9410(8)
_cell_length_c                   17.597(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     820.23(16)
_computing_cell_refinement
;
CAD-4 EXPRESS (Duisenberg, 1992; Mac\'i\<cek & Yordanov, 1992)
;
_computing_data_collection
;
CAD-4 EXPRESS (Duisenberg, 1992; Mac\'i\<cek & Yordanov, 1992)
;
_computing_data_reduction
;
XCAD4 (Harms & Wocadlo, 1995)
;
_computing_molecular_graphics
;
DIAMOND  (Brandenburg & Putz, 2001)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/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  0.0291
_diffrn_reflns_av_sigmaI/netI    0.0291
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -8
_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            3912
_diffrn_reflns_theta_full        26.97
_diffrn_reflns_theta_max         26.97
_diffrn_reflns_theta_min         2.32
_diffrn_standards_decay_%        1.2
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    7.788
_exptl_absorpt_correction_T_max  0.407
_exptl_absorpt_correction_T_min  0.233
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
(North <i>et al.</i>, 1968)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    4.448
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1010.92
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.282
_refine_diff_density_min         -0.774
_refine_ls_extinction_coef       0.00088(12)
_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   1.094
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         3527
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0269
_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^)+(0.0285P)^2^+3.7871P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0660
_refine_ls_wR_factor_ref         0.0698
_reflns_number_gt                3086
_reflns_number_total             3527
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            vn2089sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        820.20(16)
_cod_original_formula_sum        'Ag0.90 Al1.06 Co2.94 Mo5 O20'
_cod_database_code               2240511
_cod_database_fobs_code          2240511