Structures of incommensurate and commensurate composite crystals Rb~<i>x~</i>MnO~2~ (<i>x</i> = 1.3711, 1.3636)
Nuss, Jürgen; Pfeiffer, Steffen; van Smaalen, Sander; Jansen, Martin; Acta Crystallographica Section B 66 (2010) 27–33; doi:10.1107/S0108768109053312

data_2104672
_publ_section_title
;
 Structures of incommensurate and commensurate composite crystals
 Rb~<i>x~</i>MnO~2~ (<i>x</i> = 1.3711, 1.3636)
;
_journal_coeditor_code           CK5041
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              27
_journal_page_last               33
_journal_paper_doi               10.1107/S0108768109053312
_journal_volume                  66
_journal_year                    2010
_chemical_formula_sum            'Mn0.729 O1.458 Rb'
_chemical_formula_weight         148.8
_chemical_name_systematic        ' ?'
_space_group_ssg_name            Fddd(00\g)ss0
_symmetry_cell_setting           orthorhombic
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   12.2070(8)
_cell_length_b                   20.1548(14)
_cell_length_c                   3.9753(3)
_cell_measurement_reflns_used    6202
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      35.0
_cell_measurement_theta_min      2.3
_cell_modulation_dimension       1
_cell_subsystems_number          2
_cell_volume                     978.04(12)
_computing_cell_refinement       'SAINT (Bruker AXS)'
_computing_data_collection       'SMART32 (Bruker AXS)'
_computing_data_reduction        'SAINT (Bruker AXS)'
_computing_publication_material
'Jana2006 (Petricek, Dusek & Palatinus, 2006)'
_computing_structure_refinement
'Jana2006 (Petricek, Dusek & Palatinus, 2006)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'three-cycle diffractometer'
_diffrn_measurement_device_type  'Bruker CCD, APEX I'
_diffrn_measurement_method       \wscan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0593
_diffrn_reflns_av_sigmaI/netI    0.0491
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_index_m_1_max 7
_diffrn_reflns_limit_index_m_1_min -7
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            57761
_diffrn_reflns_theta_max         35.04
_diffrn_reflns_theta_min         0.93
_exptl_absorpt_coefficient_mu    23.39
_exptl_absorpt_correction_T_max  0.156
_exptl_absorpt_correction_T_min  0.055
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
semi empirical absorption correction with SADABS,
G.M. Sheldrick, SADABS, Version 2008/1, University of G\"ottingen. Germany.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    4.0421
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1070
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_size_rad          0.10
_refine_diff_density_max         1.67
_refine_diff_density_min         -2.04
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.18
_refine_ls_number_constraints    0
_refine_ls_number_parameters     139
_refine_ls_number_reflns         11525
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1608
_refine_ls_R_factor_gt           0.0412
_refine_ls_shift/su_max          0.0168
_refine_ls_shift/su_mean         0.0006
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0428
_refine_ls_wR_factor_ref         0.0504
_reflns_number_gt                4058
_reflns_number_total             11525
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ck5041.cif
_cod_data_source_block           Rb11Mn8O16
_cod_original_formula_sum        'Mn0.729 O1.458 Rb1'
_cod_database_code               2104672
_cod_database_fobs_code          2104672