Syntheses, crystal structures and magnetic properties of three new silver manganese(ii) or manganese(iii) mixed metal iodates
Xu, Xiang; Hu, Chun-Li; Yang, Bing-Ping; Mao, Jiang-Gao; CrystEngComm 15 (2013) 7776–; doi:10.1039/c3ce41185k

data_7211057
_publ_section_title
;
 Syntheses, crystal structures and magnetic properties of three new silver
 manganese(ii) or manganese(iii) mixed metal iodates
;
_journal_issue                   38
_journal_name_full               CrystEngComm
_journal_page_first              7776
_journal_paper_doi               10.1039/c3ce41185k
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'Ag I4 Mn O12'
_chemical_formula_weight         862.41
_chemical_name_systematic
; 
 ? 
;
_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   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.078(3)
_cell_angle_beta                 103.552(3)
_cell_angle_gamma                99.571(3)
_cell_formula_units_Z            2
_cell_length_a                   7.1101(3)
_cell_length_b                   7.6749(3)
_cell_length_c                   10.2429(4)
_cell_measurement_reflns_used    6942
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4070
_cell_measurement_theta_min      2.6883
_cell_volume                     535.35(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.3503
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8662
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.69
_exptl_absorpt_coefficient_mu    14.604
_exptl_absorpt_correction_T_max  0.378
_exptl_absorpt_correction_T_min  0.226
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_density_diffrn    5.350
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.643
_refine_diff_density_min         -0.631
_refine_diff_density_rms         0.153
_refine_ls_extinction_coef       0.00663(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         2450
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0185
_refine_ls_R_factor_gt           0.0159
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0119P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0326
_refine_ls_wR_factor_ref         0.0333
_reflns_number_gt                2270
_reflns_number_total             2450
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41185k.cif
_cod_data_source_block           AgMnI4O12
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7211057