K~2~NiWO~2~(PO~4~)~2~: a New Structure Type Related to KTiOPO~4~ (KTP)
Peuchert, U.; Bohatý, L.; Fröhlich, R.; Acta Crystallographica Section C 51 (1995) 1719–1721; doi:10.1107/S0108270195004185

data_2003949
_publ_section_title
;
 K~2~NiWO~2~(PO~4~)~2~: a New Structure Type Related to KTiOPO~4~ (KTP)
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1719
_journal_page_last               1721
_journal_paper_doi               10.1107/S0108270195004185
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'K2 Ni W O2 (P O4 )2'
_chemical_formula_sum            'K2 Ni O10 P2 W'
_chemical_formula_weight         542.7
_space_group_IT_number           92
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_atom_type_scat_source           IntTabC
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.1610(10)
_cell_length_b                   9.1610(10)
_cell_length_c                   10.678(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.05
_cell_measurement_theta_min      13.57
_cell_volume                     896.1(2)
_computing_cell_refinement       'CAD-4 Express'
_computing_data_collection       'CAD-4 Express (Enraf-Nonius, 1992)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_publication_material  'ORTEP (Johnson, 1965); ATOMS (Dowty, 1989)'
_computing_structure_refinement  'SHELX93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELX86 (Sheldrick, 1990)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  .0238
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -017
_diffrn_reflns_number            4466
_diffrn_reflns_theta_max         34.97
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count '200 (orientation)'
_diffrn_standards_interval_time  '120 (intensity)'
_diffrn_standards_number
;3 intensity and 2 orientation control refletions; orientation control
every 200 reflections, intensity control every 120 mins
;
_exptl_absorpt_coefficient_mu    16.254
_exptl_absorpt_correction_T_max  .999
_exptl_absorpt_correction_T_min  .956
_exptl_absorpt_correction_type   'empirical, \y scan (MolEN; Fair, 1990)'
_exptl_crystal_colour            'Light green'
_exptl_crystal_density_diffrn    4.022
_exptl_crystal_description       Sphere
_exptl_crystal_size_rad          .1
_refine_diff_density_max         1.07
_refine_diff_density_min         -01.01
_refine_ls_abs_structure_Flack   '\c = -0.006(7) (Flack, 1983)'
_refine_ls_extinction_coef       '\c = 0.0077(2)'
_refine_ls_extinction_method
'F~c~^*^ = F~c~k(1+0.001\cF~c~^2^\l^3^/sin2\q)^1/4^'
_refine_ls_goodness_of_fit_obs   1.117
_refine_ls_number_parameters     75
_refine_ls_number_reflns         1969
_refine_ls_R_factor_all          0.0143
_refine_ls_R_factor_obs          .0173
_refine_ls_shift/esd_max         .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(F~o~)^2^+(0.01P)^2^+0.72P] where P = (F~o~^2^+2F~c~^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .0325
_refine_ls_wR_factor_obs         .0330
_reflns_number_observed          1857
_reflns_number_total             1969
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            sh1105.cif
_cod_data_source_block           sh1105a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value
'1/[\s^2^(F~o~)^2^+(0.01P)^2^+0.72P] where P = (F~o~^2^+2F~c~^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^(F~o~)^2^+(0.01P)^2^+0.72P] where P = (F~o~^2^+2F~c~^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_Hall     'P 43n 2nw'
_cod_database_code               2003949