Structure, crystal growth and physical anisotropy of KYb(WO~4~)~2~, a new laser matrix
M.C. Pujol; X. Mateos; R. Solé; J. Massons; Jna. Gavaldà; X. Solans; F. Diaz; M. Aguiló; Journal of Applied Crystallography 35 (2002) 108–112; doi:10.1107/S0021889801019914

data_2300099
_publ_section_title
;
 Structure, crystal growth and physical anisotropy of KYb(WO~4~)~2~, a
 new laser matrix
;
_journal_issue                   1
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              108
_journal_page_last               112
_journal_paper_doi               10.1107/S0021889801019914
_journal_volume                  35
_journal_year                    2002
_chemical_formula_moiety         'Yb K O8 W2'
_chemical_formula_sum            'K O8 W2 Yb'
_chemical_formula_weight         707.84
_chemical_name_systematic
;
 Ytterbium potassium wolframate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 130.70(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.590(4)
_cell_length_b                   10.290(6)
_cell_length_c                   7.478(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21
_cell_measurement_theta_min      12
_cell_volume                     617.8(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .499
_diffrn_measured_fraction_theta_max .499
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .0457
_diffrn_reflns_av_sigmaI/netI    .0608
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1875
_diffrn_reflns_theta_full        30.07
_diffrn_reflns_theta_max         30.07
_diffrn_reflns_theta_min         3.22
_exptl_absorpt_coefficient_mu    52.840
_exptl_absorpt_correction_T_max  .63
_exptl_absorpt_correction_T_min  .47
_exptl_absorpt_correction_type   'phi scan'
_exptl_crystal_density_diffrn    7.610
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1204
_exptl_crystal_size_max          .2
_exptl_crystal_size_mid          .1
_exptl_crystal_size_min          .1
_refine_diff_density_max         .465
_refine_diff_density_min         -.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_number_reflns         909
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          .0464
_refine_ls_R_factor_gt           .0445
_refine_ls_shift/su_max          .007
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .1106
_refine_ls_wR_factor_ref         .1129
_reflns_number_gt                837
_reflns_number_total             976
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            pd0023.cif
_cod_data_source_block           magec40a
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'Yb K O8 W2'
_cod_database_code               2300099