Cs[Si~3~O~6~(OH)] and Rb[Si~2~O~4~(OH)]: two novel phyllosilicates
Bull, Ivor; Parise, John B.; Acta Crystallographica Section C 59 (2003) i100–i102; doi:10.1107/S0108270103014586

data_2013631
_publ_section_title
;
 Cs[Si~3~O~6~(OH)] and Rb[Si~2~O~4~(OH)]: two novel phyllosilicates
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i100
_journal_page_last               i102
_journal_paper_doi               10.1107/S0108270103014586
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'Cs [Si3 O6 (O H)]'
_chemical_formula_moiety         'Cs1 H1 O7 Si3'
_chemical_formula_sum            'Cs H O7 Si3'
_chemical_formula_weight         330.19
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.9163(9)
_cell_length_b                   10.340(2)
_cell_length_c                   14.136(3)
_cell_measurement_reflns_used    192
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      5
_cell_volume                     718.6(2)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART  (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Bruker AXS four-circle'
_diffrn_measurement_method       'Bruker SMART 1000 CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.052
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5183
_diffrn_reflns_theta_full        28.235
_diffrn_reflns_theta_max         28.235
_diffrn_reflns_theta_min         2.44
_exptl_absorpt_coefficient_mu    5.643
_exptl_absorpt_correction_T_max  0.8955
_exptl_absorpt_correction_T_min  0.3699
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995; Sheldrick, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.052
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.74
_refine_diff_density_min         -0.752
_refine_ls_abs_structure_details 'Flack (1983), 650 Friedel pairs'
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_coef       0.0221(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   0.925
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         1670
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.925
_refine_ls_R_factor_gt           0.0326
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0433P)^2^+0.0545P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0816
_reflns_number_gt                1517
_reflns_number_total             1670
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            iz1030.cif
_cod_data_source_block           I
_cod_database_code               2013631
_cod_database_fobs_code          2013631