KMn3O2(Ge2O7): AnS= 2 Magnetic Insulator Featuring Pillared Kagome Lattice
Williams, Matthew S.; West, J. Palmer; Hwu, Shiou-Jyh; Chemistry of Materials 26 (2014) 1502–; doi:10.1021/cm403237u

data_4001882
_publ_section_title
;
 KMn3O2(Ge2O7): AnS= 2 Magnetic Insulator Featuring Pillared Kagome
 Lattice
;
_journal_issue                   4
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1502
_journal_paper_doi               10.1021/cm403237u
_journal_volume                  26
_journal_year                    2014
_chemical_formula_sum            'Ge2 K0.35 Mn3 O9 Rb0.65'
_chemical_formula_weight         523.24
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   5.8841(8)
_cell_length_b                   5.8841(8)
_cell_length_c                   13.795(3)
_cell_measurement_reflns_used    170
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.95
_cell_volume                     413.63(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0463
_diffrn_reflns_av_sigmaI/netI    0.0143
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3167
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    15.639
_exptl_absorpt_correction_T_max  0.2555
_exptl_absorpt_correction_T_min  0.0621
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB,RIGAKU/MSC,The Woodlands,TX,USA,1999.'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    4.201
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             483
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.584
_refine_diff_density_min         -0.687
_refine_diff_density_rms         0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.217
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     18
_refine_ls_number_reflns         170
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.217
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0303
_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^)+(0.0328P)^2^+3.2712P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0716
_refine_ls_wR_factor_ref         0.0721
_reflns_number_gt                164
_reflns_number_total             170
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm403237u_si_002.cif
_cod_data_source_block           K0.35(1)Rb0.65(1)Mn3O2(Ge2O7)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to
/usr/data/users/saulius/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        413.64(12)
_cod_original_sg_symbol_H-M      P6(3)/mmc
_cod_database_code               4001882