Crystal structure of rubidium oxomanganate, Rb15Mn11O22
Steffen Pfeiffer; Jürgen Nuss; Martin Jansen; Zeitschrift für Kristallographie - New Crystal Structures 224 (2009) 377–; doi:

data_8103036
_publ_section_title
;
 Crystal structure of rubidium oxomanganate, Rb15Mn11O22
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              377
_journal_volume                  224
_journal_year                    2009
_chemical_formula_moiety         'Mn11 O22, 15(Rb)'
_chemical_formula_sum            'Mn11 O22 Rb15'
_chemical_formula_weight         2238.39
_chemical_properties_physical    'air-sensitive, moisture-sensitive'
_space_group_IT_number           70
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      70
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_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                90.00
_cell_formula_units_Z            16
_cell_length_a                   12.1639(4)
_cell_length_b                   20.1013(7)
_cell_length_c                   59.798(2)
_cell_measurement_reflns_used    4478
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      33.8
_cell_measurement_theta_min      2.7
_cell_volume                     14621.2(9)
_computing_cell_refinement       'SAINT (Bruker AXS)'
_computing_data_collection       'SMART32 (Bruker AXS)'
_computing_data_reduction        'SMART32 (Bruker AXS)'
_computing_molecular_graphics    'ATOMS (Dowty, 2008) [7]'
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-97 [6]'
_computing_structure_solution    'SHELXS-97 [5]'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'SMART APEX I, Bruker AXS'
_diffrn_measurement_method       \wscan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0964
_diffrn_reflns_av_sigmaI/netI    0.0762
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       101
_diffrn_reflns_limit_l_min       -98
_diffrn_reflns_number            79001
_diffrn_reflns_theta_full        38.05
_diffrn_reflns_theta_max         38.05
_diffrn_reflns_theta_min         1.36
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              Siemens
_exptl_absorpt_coefficient_mu    23.575
_exptl_absorpt_correction_T_max  0.2015
_exptl_absorpt_correction_T_min  0.0534
_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    4.067
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             16096
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         8.259
_refine_diff_density_min         -5.036
_refine_diff_density_rms         0.349
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         9909
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.2083
_refine_ls_R_factor_gt           0.0547
_refine_ls_shift/su_max          2.039
_refine_ls_shift/su_mean         0.274
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0870P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1535
_refine_ls_wR_factor_ref         0.2349
_reflns_number_gt                2496
_reflns_number_total             9909
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            710024.cff
_cod_data_source_block           pfe9y_m
_cod_original_cell_volume        14621.1(9)
_cod_original_sg_symbol_H-M      'F d d d'
_cod_database_code               8103036