Stabilization of the tungstyl ion configuration: the W(v) diphosphate KWOP2O7
Leclaire, A.; Chardon, J.; Raveau, B.; Journal of Materials Chemistry 11 (2001) 846–; doi:10.1039/b007592m

data_7204038
_publ_contact_author
;    
     Dr. Andr\e LECLAIRE    
;
_publ_section_title
;
 Stabilization of the tungstyl ion configuration: the W(v) diphosphate
 KWOP2O7
;
_journal_issue                   3
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              846
_journal_paper_doi               10.1039/b007592m
_journal_volume                  11
_journal_year                    2001
_chemical_compound_source        'Solid state synthezis'
_chemical_formula_moiety         'K W P2 O8'
_chemical_formula_structural     'K W O P2 O7'
_chemical_formula_sum            'K O8 P2 W'
_chemical_formula_weight         412.89
_chemical_name_systematic        ' Potassium tungsten(V) diphosphate    '
_space_group_IT_number           14
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   'Fourier differences'
_audit_creation_date             00-10-02
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_cell_angle_alpha                90.000
_cell_angle_beta                 91.039(6)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   5.0629(3)
_cell_length_b                   11.770(2)
_cell_length_c                   11.551(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      22
_cell_measurement_theta_min      18
_cell_volume                     688.21(14)
_computing_cell_refinement       'CAD-4 software'
_computing_data_collection       'CAD-4 software'
_computing_data_reduction        xtal_DIFDAT_ADDREF_ABSORB
_computing_molecular_graphics    Atoms
_computing_publication_material  xtal_BONDLA_CIFIO
_computing_structure_refinement  xtal_CRYLSQ
_computing_structure_solution    xtal
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  CAD4
_diffrn_measurement_method       bisect
_diffrn_radiation_detector       NaI
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Mo K\a'
_diffrn_radiation_type           xray_tube
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6023
_diffrn_reflns_reduction_process perpendicular_monochr_Lp
_diffrn_reflns_theta_max         44.91
_diffrn_reflns_theta_min         3.46
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    17.86
_exptl_absorpt_correction_T_max  0.7150
_exptl_absorpt_correction_T_min  0.5468
_exptl_absorpt_correction_type   gaussian
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    3.895
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             748.00
_exptl_crystal_preparation       solid_state_reaction
_exptl_crystal_size_max          0.195
_exptl_crystal_size_mid          0.027
_exptl_crystal_size_min          0.018
_refine_diff_density_max         6.05(waves_around_W)
_refine_diff_density_min         -6.29(waves_around_W)
_refine_ls_abs_structure_details
' Refinement of the two enanthiomorphic solutions'
_refine_ls_extinction_coef       .31(3)
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_ref   1.811
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     110
_refine_ls_number_reflns         2648
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0357
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.00007
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.0356
_reflns_d_resolution_high        .506
_reflns_d_resolution_low         5.888
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              23
_reflns_limit_k_min              0
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_observed          2648
_reflns_number_total             5828
_reflns_observed_criterion       refl_observed_if_I_>_3_sigma(I)
_cod_data_source_file            b007592m.txt
_cod_data_source_block           kwp2o8_B007592M
_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 

The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Heavy atom method ' was changed
to 'heavy'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        688.2(1)
_cod_original_sg_symbol_Hall     -P_2yn
_cod_original_formula_sum        'K W P2 O8'
_cod_database_code               7204038