Buckled Layers in K0.66Mn2O4.0.28H2O and K0.99Mn3O6.1.25H2O Synthesized at High Pressure: Implication for the Mechanism of Layer-to-Tunnel Transformation in Manganese Oxides
Qingxin Chu; Xiaofeng Wang; Xinhao Zhang; Qiliang Li; Xiaoyang Liu; Inorganic Chemistry 50 (2011) 2049–2051; doi:10.1021/ic102282v

data_4324652
_publ_contact_author_address
;State Key Laboratory of Inorganic Synthesis and Preparative Chemistry, Jilin
University, Changchun, 130012, China.
;
_publ_contact_author_email       liuxy@jlu.edu.cn
_publ_contact_author_fax         +86-431-85168316
_publ_contact_author_name        'Xiaoyang Liu'
_publ_contact_author_phone       +86-431-85168316
_publ_section_title
;
 Buckled Layers in K0.66Mn2O4.0.28H2O and K0.99Mn3O6.1.25H2O Synthesized
 at High Pressure: Implication for the Mechanism of Layer-to-Tunnel
 Transformation in Manganese Oxides
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2049
_journal_page_last               2051
_journal_paper_doi               10.1021/ic102282v
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'K1.39 Mn3 O6'
_chemical_formula_weight         315.17
_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_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 126.908(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.259(4)
_cell_length_b                   2.8438(7)
_cell_length_c                   9.526(2)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3
_cell_volume                     308.87(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0373
_diffrn_reflns_av_sigmaI/netI    0.0389
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            1814
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
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_exptl_absorpt_coefficient_mu    6.938
_exptl_absorpt_correction_T_max  0.9661
_exptl_absorpt_correction_T_min  0.5438
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS,2008
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.389
_exptl_crystal_description       flake
_exptl_crystal_F_000             299
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.037
_refine_diff_density_min         -0.776
_refine_diff_density_rms         0.194
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_matrix_type           full
_refine_ls_number_parameters     36
_refine_ls_number_reflns         519
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0397
_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^)+(0.0692P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1082
_refine_ls_wR_factor_ref         0.1155
_reflns_number_gt                395
_reflns_number_total             519
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic102282v_si_002_1.cif
_cod_data_source_block           II
_cod_original_cell_volume        308.86(14)
_cod_database_code               4324652