KSbO(Ge~0.32~Si~0.68~)O~4~, a KTP isomorph
Norberg, Stefan T.; Svensson, Göran; Albertsson, Jörgen; Acta Crystallographica Section C 57 (2001) 510–512; doi:10.1107/S0108270101003547

data_2011946
_publ_section_title
;
 KSbO(Ge~0.32~Si~0.68~)O~4~, a KTP isomorph
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              510
_journal_page_last               512
_journal_paper_doi               10.1107/S0108270101003547
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'K Sb O Ge0.32 Si0.68 O4'
_chemical_formula_moiety         'K Sb O Ge0.32 Si0.68 O4'
_chemical_formula_sum            'Ge0.32 K O5 Sb Si0.68'
_chemical_formula_weight         283.06
_space_group_IT_number           52
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2bc'
_symmetry_space_group_name_H-M   'P n a n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.0970(9)
_cell_length_b                   6.5310(5)
_cell_length_c                   10.6873(6)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    293
_cell_measurement_theta_max      39.62
_cell_measurement_theta_min      35.07
_cell_volume                     914.15(11)
_computing_cell_refinement       'LATCON in Xtal3.7 (Hall et al., 2000)'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction
'DIFDAT, SORTRF, ADDREF and  ABSORB in Xtal3.7'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  'BONDLA, ATABLE and CIFIO in Xtal3.7'
_computing_structure_refinement  'CRILSQ in Xtal3.7'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4 diffractometer'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .074
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6155
_diffrn_reflns_reduction_process 'perpendicular monochr Lp'
_diffrn_reflns_theta_max         39.84
_diffrn_reflns_theta_min         3.11
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  240
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    9.132
_exptl_absorpt_correction_T_max  .8035
_exptl_absorpt_correction_T_min  .7835
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(Alcock, 1974)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.118
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1038
_exptl_crystal_size_max          .060
_exptl_crystal_size_mid          .045
_exptl_crystal_size_min          .040
_refine_diff_density_max         3.410
_refine_diff_density_min         -3.921
_refine_ls_extinction_coef       '1.9(9) \\times 10^3^'
_refine_ls_extinction_method     'Gaussian (Zachariasen, 1967)'
_refine_ls_goodness_of_fit_all   1.000
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_constraints    13
_refine_ls_number_parameters     89
_refine_ls_number_reflns         2818
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .123
_refine_ls_R_factor_gt           .046
_refine_ls_shift/su_max          '0.39 \\times 10 -3'
_refine_ls_shift/su_mean         '0.13 \\times 10 -4'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/(\s^2^(Fsqd) + 0.010(Fsqd)^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .168
_refine_ls_wR_factor_ref         .168
_reflns_number_gt                1585
_reflns_number_total             2818
_reflns_threshold_expression     'Fsqd > 2\s(Fsqd)'
_cod_data_source_file            br1312.cif
_cod_data_source_block           KSb
_cod_depositor_comments
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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_formula_sum        'Ge.32 K1 O5 Sb1 Si.68'
_cod_database_code               2011946
_cod_database_fobs_code          2011946