Structural study of monoclinic KGd(WO4)2and effects of lanthanide substitution
Pujol, M. C.; Solé, R.; Massons, J.; Gavaldà, Jna.; Solans, X.; Zaldo, C.; Díaz, F.; Aguiló, M.; Journal of Applied Crystallography 34 (2001) 1–; doi:10.1107/S0021889800013352

data_2300442
_publ_section_title
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 Structural study of monoclinic KGd(WO4)2and effects of lanthanide
 substitution
;
_journal_issue                   1
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              1
_journal_paper_doi               10.1107/S0021889800013352
_journal_volume                  34
_journal_year                    2001
_chemical_formula_moiety         'Gd K O8 W2'
_chemical_formula_sum            'Gd K O8 W2'
_chemical_formula_weight         692.05
_chemical_name_systematic
;
 Gadollinium 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
_cell_angle_alpha                90.00
_cell_angle_beta                 130.80(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.652(4)
_cell_length_b                   10.374(6)
_cell_length_c                   7.582(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21
_cell_measurement_theta_min      12
_cell_volume                     634.2(5)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0241
_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            926
_diffrn_reflns_theta_max         29.94
_diffrn_reflns_theta_min         3.20
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    47.181
_exptl_absorpt_correction_type   spherical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    7.248
_exptl_crystal_description       sphere
_exptl_crystal_F_000             1180
_exptl_crystal_size_rad          0.4
_refine_diff_density_max         0.592
_refine_diff_density_min         -0.844
_refine_diff_density_rms         0.206
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.106
_refine_ls_goodness_of_fit_obs   1.108
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_number_reflns         876
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.660
_refine_ls_restrained_S_obs      1.108
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_obs          0.0533
_refine_ls_shift/esd_max         0.009
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1088P)^2^+6.2657P]  P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1926
_refine_ls_wR_factor_obs         0.1301
_reflns_number_observed          865
_reflns_number_total             926
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            os0053sup1.cif
_cod_data_source_block           mag27c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1088P)^2^+6.2657P] 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^)+(0.1088P)^2^+6.2657P] P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2300442