K~5.76~Ga~5.76~Si~10.24~O~32~·3.4H~2~O, a gallosilicate with the zeolite gismondine topology
Tripathi, Akhilesh; Parise, John; Kim, Sun Jin; Lee, Yongjae; Uh, Young Sun; Acta Crystallographica Section C 57 (2001) 344–346; doi:10.1107/S0108270100021090

data_2011884
_publ_section_title
;
 K~5.76~Ga~5.76~Si~10.24~O~32~&#x00B7;3.4H~2~O, a gallosilicate with
 the zeolite gismondine topology
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              344
_journal_page_last               346
_journal_paper_doi               10.1107/S0108270100021090
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'K5.76 Ga5.76 Si10.24 O32 , 3.4H2 O'
_chemical_formula_sum            'Ga5.76 H6.8 K5.76 O35.36 Si10.24'
_chemical_formula_weight         1484.3994
_chemical_name_common            Gismondine
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   9.9639(6)
_cell_length_b                   9.9639(6)
_cell_length_c                   9.3806(9)
_cell_measurement_reflns_used    5045
_cell_measurement_temperature    298(5)
_cell_measurement_theta_max      30.62
_cell_measurement_theta_min      2.62
_cell_volume                     931.30(12)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker AXS, 1996)'
_computing_data_reduction        'SAINT (Bruker AXS, 1996)'
_computing_molecular_graphics    'Crystalmaker (Palmer, 2000)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.70
_diffrn_measured_fraction_theta_full .864
_diffrn_measured_fraction_theta_max .864
_diffrn_measurement_device_type
'Bruker SMART CCD area detector diffractometer'
_diffrn_measurement_method       '\f scans'
_diffrn_radiation_monochromator  Si(111)
_diffrn_radiation_source         Synchrotron
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     .6430
_diffrn_reflns_av_R_equivalents  .0935
_diffrn_reflns_av_sigmaI/netI    .0643
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5111
_diffrn_reflns_theta_full        30.62
_diffrn_reflns_theta_max         30.62
_diffrn_reflns_theta_min         2.62
_exptl_absorpt_coefficient_mu    5.196
_exptl_absorpt_correction_T_max  .959
_exptl_absorpt_correction_T_min  .949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.647
_exptl_crystal_density_meas      ?
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             715
_exptl_crystal_size_max          .010
_exptl_crystal_size_mid          .008
_exptl_crystal_size_min          .008
_refine_diff_density_max         1.189
_refine_diff_density_min         -.974
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     47
_refine_ls_number_reflns         939
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          .0844
_refine_ls_R_factor_gt           .0671
_refine_ls_shift/su_max          <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0460P)^2^+15.7958P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1558
_reflns_number_gt                749
_reflns_number_total             939
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            iz1009.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        931.30(10)
_cod_original_sg_symbol_Hall     ' -I 4ad '
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_original_formula_sum        'Ga5.76 H6.8 K5.76 O35.36 Si10.24 '
_cod_database_code               2011884
_cod_database_fobs_code          2011884