Crystal and Magnetic Structures and Magnetic Properties of Selenate Containing Natrochalcite, AIMII2(H3O2)(SeO4)2 Where A = Na or K and M = Mn, Co, or Ni
Wassim Maalej; Serge Vilminot; Gilles André; Zakaria Elaoud; Tahar Mhiri; Mohamedally Kurmoo; Inorganic Chemistry 51 (2012) 1953–1962; doi:10.1021/ic202273e

data_4328274
_publ_section_title
;
 Crystal and Magnetic Structures and Magnetic Properties of Selenate
 Containing Natrochalcite, AIMII2(H3O2)(SeO4)2 Where A = Na or K and M =
 Mn, Co, or Ni
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1953
_journal_page_last               1962
_journal_paper_doi               10.1021/ic202273e
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'H3 K Ni2 O10 Se2'
_chemical_formula_weight         477.46
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.3820(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.9687(3)
_cell_length_b                   6.5305(2)
_cell_length_c                   7.6587(2)
_cell_measurement_temperature    293(2)
_cell_volume                     411.73(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0177
_diffrn_reflns_av_sigmaI/netI    0.0104
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4614
_diffrn_reflns_theta_full        27.41
_diffrn_reflns_theta_max         27.41
_diffrn_reflns_theta_min         2.90
_exptl_absorpt_coefficient_mu    13.959
_exptl_crystal_density_diffrn    3.851
_exptl_crystal_F_000             452
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       0.0015(4)
_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   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     51
_refine_ls_number_reflns         498
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0117
_refine_ls_R_factor_gt           0.0112
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0190P)^2^+0.6930P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0295
_refine_ls_wR_factor_ref         0.0301
_reflns_number_gt                485
_reflns_number_total             498
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202273e_si_002.cif
_cod_data_source_block           knise
_cod_database_code               4328274