K~2~MoO~2~As~2~O~7~
Zid, M. F.; Jouini, T.; Acta Crystallographica Section C 52 (1996) 1334–1336; doi:10.1107/S0108270195016726

data_2004959
_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~As~2~O~7~
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1334
_journal_page_last               1336
_journal_paper_doi               10.1107/S0108270195016726
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'K2 Mo O2 As2 O7'
_chemical_formula_structural     'K2 Mo O2 As2 O7'
_chemical_formula_sum            'As2 K2 Mo O9'
_chemical_formula_weight         467.98
_chemical_name_systematic
;
  Potassium Molybdenyl Diarsenate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 110.72(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.429(2)
_cell_length_b                   13.906(9)
_cell_length_c                   9.157(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      6
_cell_volume                     884.8(7)
_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  0.0164
_diffrn_reflns_av_sigmaI/netI    0.0270
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1729
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.79
_diffrn_standards_decay_%        0.64
_diffrn_standards_interval_time  60
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    9.824
_exptl_absorpt_correction_T_max  0.330
_exptl_absorpt_correction_T_min  0.317
_exptl_absorpt_correction_type
'empiriques via \y balayage (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            jaun\^atre
_exptl_crystal_density_diffrn    3.513
_exptl_crystal_description       prisme
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.656
_refine_diff_density_min         -0.441
_refine_ls_extinction_coef       0.00220(10)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.221
_refine_ls_goodness_of_fit_obs   1.290
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         1551
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.221
_refine_ls_restrained_S_obs      1.290
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_obs          0.0247
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0117P)^2^+2.7968P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0520
_refine_ls_wR_factor_obs         0.0494
_reflns_number_observed          1278
_reflns_number_total             1551
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            br1131.cif
_cod_data_source_block           zid4
_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:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0117P)^2^+2.7968P] 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^)+(0.0117P)^2^+2.7968P] 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        884.8(6)
_cod_original_sg_symbol_Hall     '-P 2yn  '
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2004959