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_7211058
_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            'Ag3 I6 Mn O18'
_chemical_formula_weight         1427.95
_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                73.544(4)
_cell_angle_beta                 72.194(4)
_cell_angle_gamma                81.327(4)
_cell_formula_units_Z            1
_cell_length_a                   6.6378(3)
_cell_length_b                   6.8724(3)
_cell_length_c                   10.0243(5)
_cell_measurement_reflns_used    4225
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4081
_cell_measurement_theta_min      3.0922
_cell_volume                     416.51(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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0281
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6762
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    15.429
_exptl_absorpt_correction_T_max  0.5773
_exptl_absorpt_correction_T_min  0.2213
_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    5.693
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.983
_refine_diff_density_min         -0.980
_refine_diff_density_rms         0.201
_refine_ls_extinction_coef       0.0146(3)
_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   1.046
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         1905
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0248
_refine_ls_R_factor_gt           0.0196
_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^)+(0.0148P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0395
_refine_ls_wR_factor_ref         0.0425
_reflns_number_gt                1668
_reflns_number_total             1905
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41185k.cif
_cod_data_source_block           Ag3MnI6O18
_cod_original_cell_volume        416.51(3)
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7211058