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_2104673
_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            'Mn0.733 O1.467 Rb'
_chemical_formula_weight         149.2
_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                   12.1639(4)
_cell_length_b                   20.1013(7)
_cell_length_c                   3.9865(2)
_cell_measurement_reflns_used    4478
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      33.8
_cell_measurement_theta_min      2.7
_cell_modulation_dimension       1
_cell_subsystems_number          2
_cell_volume                     974.74(7)
_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_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_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  0.0963
_diffrn_reflns_av_sigmaI/netI    0.0756
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_index_m_1_max 8
_diffrn_reflns_limit_index_m_1_min -8
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            79001
_diffrn_reflns_theta_full        38.05
_diffrn_reflns_theta_max         38.05
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    23.57
_exptl_absorpt_correction_T_max  0.166
_exptl_absorpt_correction_T_min  0.059
_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    4.0657
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1073
_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_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.17
_refine_ls_number_constraints    0
_refine_ls_number_parameters     143
_refine_ls_number_reflns         9909
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2787
_refine_ls_R_factor_gt           0.0412
_refine_ls_shift/su_max          0.0084
_refine_ls_shift/su_mean         0.0002
_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          0.0465
_refine_ls_wR_factor_ref         0.0587
_reflns_number_gt                2130
_reflns_number_total             9909
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ck5041.cif
_cod_data_source_block           Rb15Mn11O22
_cod_original_formula_sum        'Mn0.733 O1.467 Rb1'
_cod_database_code               2104673
_cod_database_fobs_code          2104673