KMoO2AsO4
Zid, M. F.; Jouini, T.; Acta Crystallographica Section C Crystal Structure Communications 52 (1996) 3–; doi:10.1107/S0108270195010572

data_2019339
_publ_contact_author
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 Tahar Jouini
 Departement de Chimie
 Faculte des Sciences
 1060 Campus Universitaire
 Tunis
 Tunisia
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_publ_section_title
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 KMoO2AsO4
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_journal_issue                   1
_journal_name_full
'Acta Crystallographica Section C Crystal Structure Communications'
_journal_page_first              3
_journal_paper_doi               10.1107/S0108270195010572
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'K MoO2 AsO4'
_chemical_formula_structural     'K MoO2 AsO4'
_chemical_formula_sum            'As K Mo O6'
_chemical_formula_weight         305.956
_chemical_name_systematic
;
Potassium Molybdylarsenate
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.679(3)
_cell_length_b                   6.618(4)
_cell_length_c                   6.978(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      10
_cell_volume                     493.2(4)
_computing_cell_refinement       CAD4-Express
_computing_data_collection
'CAD4-Express (Duisenberg, 1992; Macicek & Yordanov, 1992)'
_computing_data_reduction        'MOLEN (Fair, 1990)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       CAD4
_diffrn_measurement_method       \w
_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  0.0246
_diffrn_reflns_av_sigmaI/netI    0.0211
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            912
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         3.49
_diffrn_standards_decay_%        0.2
_diffrn_standards_interval_time  60
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    10.111
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type
'empirical via \y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            yellowish
_exptl_crystal_density_diffrn    4.1208
_exptl_crystal_description       prism
_exptl_crystal_F_000             568.0
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.968
_refine_diff_density_min         -0.791
_refine_ls_extinction_coef       0.0050(6)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.108
_refine_ls_goodness_of_fit_obs   1.139
_refine_ls_matrix_type           full
_refine_ls_number_parameters     53
_refine_ls_number_reflns         471
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.108
_refine_ls_restrained_S_obs      1.139
_refine_ls_R_factor_all          0.0267
_refine_ls_R_factor_obs          0.0240
_refine_ls_shift/esd_max         0.00
_refine_ls_shift/esd_mean        0.00
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0313P)^2^+3.3736P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0713
_refine_ls_wR_factor_obs         0.0693
_reflns_number_observed          427
_reflns_number_total             471
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            du1137sup1.cif
_cod_data_source_block           zid2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0313P)^2^+3.3736P] 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^)+(0.0313P)^2^+3.3736P] 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_database_code               2019339