K~2~MoO~2~(MoO~2~As~2~O~7~)~2~
Zid, M. F.; Jouini, T.; Acta Crystallographica Section C 52 (1996) 2947–2949; doi:10.1107/S0108270196008700

data_2005765
_publ_contact_author
;
 Professor T. Jouini
 D\'epartement de Chimie
 Facult\'e des Sciences
 1060 Campus Universitaire
 Tunis
 Tunisia.
;
_publ_section_title
;
 K~2~MoO~2~(MoO~2~As~2~O~7~)~2~
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2947
_journal_page_last               2949
_journal_paper_doi               10.1107/S0108270196008700
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'K2 Mo O2 (Mo O2 As2 O7)2'
_chemical_formula_moiety         ' K2MoO2(MoO2As2O7)2 '
_chemical_formula_structural     ' K2MoO2(MoO2As2O7)2 '
_chemical_formula_sum            'As4 K2 Mo3 O20'
_chemical_formula_weight         985.70
_chemical_name_systematic
;
 Molybdenyl diarseniate de potassium
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 113.1(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.479(4)
_cell_length_b                   8.929(2)
_cell_length_c                   11.959(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      6
_cell_volume                     1717(3)
_computing_cell_refinement       CAD4-EXPRESS
_computing_data_collection
'CAD4-EXPRESS (Duisenberg 1992; Mac\'i\v cek & Yordanov 1992)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'ATOMS (Dowty, 1993)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_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  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0355
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            1599
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.90
_diffrn_standards_decay_%        0.35
_diffrn_standards_interval_time  60
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    10.398
_exptl_absorpt_correction_T_max  0.375
_exptl_absorpt_correction_T_min  0.364
_exptl_absorpt_correction_type
'empirique via \y scan (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            Jaunatre
_exptl_crystal_density_diffrn    3.814
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatique
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.874
_refine_diff_density_min         -1.216
_refine_ls_extinction_coef       0.00140(10)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_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     133
_refine_ls_number_reflns         1507
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.106
_refine_ls_restrained_S_obs      1.108
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_obs          0.0303
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0376P)^2^+10.5034P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0744
_refine_ls_wR_factor_obs         0.0670
_reflns_number_observed          1243
_reflns_number_total             1507
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            du1162.cif
_cod_data_source_block           ZID5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'none' was changed to '?' - the value
is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' 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:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0376P)^2^+10.5034P] 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^)+(0.0376P)^2^+10.5034P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1716.8(7)
_cod_original_sg_symbol_Hall     ' -C 2yc '
_cod_original_sg_symbol_H-M      ' C 2/c'
_cod_database_code               2005765