RbCa2Nb3O10from X-ray powder data
Liang, Zhen-Hua; Tang, Kai-Bin; Chen, Qian-Wang; Zheng, Hua-Gui; Acta Crystallographica Section E Structure Reports Online 65 (2009) i44–; doi:10.1107/S1600536809018157

data_2238958
_publ_section_title
;
 RbCa2Nb3O10from X-ray powder data
;
_journal_coeditor_code           BR2107
_journal_issue                   6
_journal_name_full
'Acta Crystallographica Section E Structure Reports Online'
_journal_page_first              i44
_journal_paper_doi               10.1107/S1600536809018157
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'Rb Ca2 Nb3 O10'
_chemical_formula_structural     'Rb Ca2 Nb3 O10'
_chemical_formula_sum            'Ca2 Nb3 O10 Rb'
_chemical_formula_weight         604.34
_chemical_name_systematic
;
Rubidium dicalcium triniobate(V)
;
_space_group_IT_number           123
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4 2'
_symmetry_space_group_name_H-M   'P 4/m m m'
_audit_creation_method           GSAS
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   3.85865(6)
_cell_length_b                   3.85865(6)
_cell_length_c                   14.9108(3)
_cell_measurement_reflns_used    2052
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      54.993
_cell_measurement_theta_min      5.004
_cell_volume                     222.010(7)
_computing_cell_refinement
;
GSAS (Larson & Von Dreele, 2000) and EXPGUI (Toby, 2001)
;
_computing_data_collection       'X'pert Data Collector (PANalytical, 2003)'
_computing_data_reduction        'X'pert Data Collector (PANalytical, 2003)'
_computing_molecular_graphics    'VESTA (Momma & Izumi, 2008)'
_computing_publication_material  'publCIF (Westrip, 2009)'
_computing_structure_refinement
;
GSAS (Larson & Von Dreele, 2000) and EXPGUI (Toby, 2001)
;
_computing_structure_solution
'coordinates taken from an isotypic compound (Thangadurai <i>et al.</i>, 2001)'
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device_type  'PANalytical X'pert PRO'
_diffrn_measurement_method       'thin-slice \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_l_max       16
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    4.520
_exptl_crystal_density_method    none
_exptl_crystal_description       powder
_pd_char_colour                  white
_pd_char_particle_morphology     plate-like
_pd_meas_2theta_range_inc        0.0167
_pd_meas_2theta_range_max        109.985
_pd_meas_2theta_range_min        10.008
_pd_meas_scan_method             cont
_pd_prep_temperature             1423
_pd_proc_ls_pref_orient_corr
;
March--Dollase (Dollase, 1986)
AXIS  1 Ratio=   0.95964, h = k = 0, l = 1.
Prefered orientation correction range: min = 0.94007, Max = 1.13156
;
_pd_proc_ls_profile_function     pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0353
_pd_proc_ls_prof_wR_expected     0.0082
_pd_proc_ls_prof_wR_factor       0.0528
_pd_proc_wavelength              1.54178
_pd_spec_mounting                'packed powder pellet'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_pd_spec_size_axial              10
_pd_spec_size_equat              15
_pd_spec_size_thick              1
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.54
_refine_ls_matrix_type           full
_refine_ls_number_parameters     26
_refine_ls_number_reflns         238
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0677P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_reflns_number_total             238
_cod_data_source_file            br2107sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        222.009(7)
_cod_original_formula_sum        'Ca2 Nb3 O10 Rb1'
_cod_database_code               2238958