RbMoO~2~AsO~4~
Zid, Mohamed Faouzi; Jouini, Tahar; Acta Crystallographica Section C 55 (1999) 843–845; doi:10.1107/S0108270198016102

data_2008571
_publ_contact_author
;
 'Pr. T. Jouini'
 D\'epartement de Chimie
 Facult\'e des Sciences
 1060 Campus Universitaire
 Tunis, Tunisia.
;
_publ_section_title
;
 RbMoO~2~AsO~4~
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              843
_journal_page_last               845
_journal_paper_doi               10.1107/S0108270198016102
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         RbMoO2AsO4
_chemical_formula_structural     RbMoO2AsO4
_chemical_formula_sum            'As Mo O6 Rb'
_chemical_formula_weight         352.33
_chemical_name_systematic
;
 Rubidium molybdyl arsenate
;
_space_group_IT_number           70
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   12.694(5)
_cell_length_b                   16.353(5)
_cell_length_c                   11.122(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      10
_cell_volume                     2308.8(13)
_computing_cell_refinement       'CAD-4 Express'
_computing_data_collection
;CAD-4 Express (Duisenberg 1992; Enraf--Nonius 1994; Mac\'icek & 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       CAD-4
_diffrn_measurement_method       \w/2\q
_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  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0287
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            807
_diffrn_reflns_theta_max         26.96
_diffrn_reflns_theta_min         2.73
_diffrn_standards_decay_%        1.1
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    16.297
_exptl_absorpt_correction_T_max  0.185
_exptl_absorpt_correction_T_min  0.165
_exptl_absorpt_correction_type   'empirical via \y scan (North et al., 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    4.055
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prisme
_exptl_crystal_F_000             2560
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.911
_refine_diff_density_min         -0.864
_refine_ls_extinction_coef       0.00037(3)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.173
_refine_ls_goodness_of_fit_obs   1.071
_refine_ls_matrix_type           full
_refine_ls_number_parameters     44
_refine_ls_number_reflns         638
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.173
_refine_ls_restrained_S_obs      1.071
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_obs          .0240
_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^)+(0.0238P)^2^+43.6855P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0674
_refine_ls_wR_factor_obs         .0553
_reflns_number_observed          524
_reflns_number_total             638
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            gs1008.cif
_cod_data_source_block           ZID8BIS
_cod_depositor_comments
;
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^)+(0.0238P)^2^+43.6855P] 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^)+(0.0238P)^2^+43.6855P] 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        2309.0(10)
_cod_original_sg_symbol_H-M      'F d d d'
_cod_database_code               2008571