Rb~2~Lu[Si~4~O~10~]F, a tubular chain silicate
Kahlenberg, Volker; Manninger, Tanja; Acta Crystallographica Section E 70 (2014) i14–; doi:10.1107/S1600536814003043

data_2239474
_publ_section_title
;
 Rb~2~Lu[Si~4~O~10~]F, a tubular chain silicate
;
_journal_coeditor_code           WM5002
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i14
_journal_paper_doi               10.1107/S1600536814003043
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'Rb2 Lu [Si4 O10]F'
_chemical_formula_structural     '2Rb Lu [Si4 O12] F'
_chemical_formula_sum            'F Lu O10 Rb2 Si4'
_chemical_formula_weight         637.27
_chemical_name_systematic
;
Dirubidium lutetium tetrasilicate fluoride
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 111.753(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.6695(3)
_cell_length_b                   8.52379(18)
_cell_length_c                   11.8165(3)
_cell_measurement_reflns_used    8764
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.3585
_cell_measurement_theta_min      3.0342
_cell_volume                     1091.67(5)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis PRO (Oxford Diffraction, 2006)'
_computing_molecular_graphics    'ATOMS for Windows (Dowty, 2011)'
_computing_publication_material
'publCIF (Westrip, 2010) and WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2002 (Burla <i>et al.</i>, 2003)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 10.3575
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur (Ruby, Gemini ultra)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15185
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    18.4
_exptl_absorpt_correction_T_max  0.562
_exptl_absorpt_correction_T_min  0.106
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[<i>CrysAlis PRO</i> (Oxford Diffraction, 2006),
based on expressions derived by Clark & Reid (1995)]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.877
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.671
_refine_diff_density_min         -0.694
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.2
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     178
_refine_ls_number_reflns         2388
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.2
_refine_ls_R_factor_all          0.018
_refine_ls_R_factor_gt           0.0165
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0080P)^2^+3.5409P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0362
_refine_ls_wR_factor_ref         0.0366
_reflns_number_gt                2276
_reflns_number_total             2388
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wm5002sup1.cf
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               2239474
_cod_database_fobs_code          2239474