#------------------------------------------------------------------------------ #$Date: 2016-02-19 14:29:56 +0000 (Fri, 19 Feb 2016) $ #$Revision: 176759 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/85/2008571.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2008571 loop_ _publ_author_name 'Zid, Mohamed Faouzi' 'Jouini, Tahar' _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 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+3/4, -y+3/4, z' '-x+3/4, y, -z+3/4' 'x, -y+3/4, -z+3/4' 'x, y+1/2, z+1/2' '-x+3/4, -y+5/4, z+1/2' '-x+3/4, y+1/2, -z+5/4' 'x, -y+5/4, -z+5/4' 'x+1/2, y, z+1/2' '-x+5/4, -y+3/4, z+1/2' '-x+5/4, y, -z+5/4' 'x+1/2, -y+3/4, -z+5/4' 'x+1/2, y+1/2, z' '-x+5/4, -y+5/4, z' '-x+5/4, y+1/2, -z+3/4' 'x+1/2, -y+5/4, -z+3/4' '-x, -y, -z' 'x-3/4, y-3/4, -z' 'x-3/4, -y, z-3/4' '-x, y-3/4, z-3/4' '-x, -y+1/2, -z+1/2' 'x-3/4, y-1/4, -z+1/2' 'x-3/4, -y+1/2, z-1/4' '-x, y-1/4, z-1/4' '-x+1/2, -y, -z+1/2' 'x-1/4, y-3/4, -z+1/2' 'x-1/4, -y, z-1/4' '-x+1/2, y-3/4, z-1/4' '-x+1/2, -y+1/2, -z' 'x-1/4, y-1/4, -z' 'x-1/4, -y+1/2, z-3/4' '-x+1/2, y-1/4, z-3/4' loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Mo .0101(3) .0110(3) .0107(3) .000 .000 -.0027(2) As .0114(3) .0087(3) .0066(3) .000 -.0011(3) .000 Rb .0262(4) .0304(5) .0244(4) -.0021(4) .000 .000 O1 .022(2) .018(2) .012(2) .005(2) -.001(2) -.002(2) O2 .017(2) .018(2) .006(2) -.004(2) -.001(2) -.006(2) O3 .028(2) .032(2) .029(2) -.011(2) .008(2) -.008(2) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol Mo .40346(4) .1250 .1250 .0106(2) Uani d S 1 . Mo As .3750 1.00469(4) -.1250 .0089(2) Uani d S 1 . As Rb .1250 .1250 .32661(8) .0270(3) Uani d S 1 . Rb O1 .5348(3) .0493(2) .1967(3) .0176(8) Uani d . 1 . O O2 .4380(3) .0697(2) -.0294(3) .0137(7) Uani d . 1 . O O3 .3175(3) .0542(3) .1765(4) .0297(9) Uani d . 1 . O loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag O3 Mo O3 . 8_544 99.6(3) y O3 Mo O2 . . 97.1(2) y O3 Mo O2 8_544 . 99.3(2) y O3 Mo O2 . 8_544 99.3(2) y O3 Mo O2 8_544 8_544 97.1(2) y O2 Mo O2 . 8_544 154.5(2) y O3 Mo O1 . . 88.9(2) y O3 Mo O1 8_544 . 170.5(2) y O2 Mo O1 . . 83.75(14) y O2 Mo O1 8_544 . 77.21(14) y O3 Mo O1 . 8_544 170.5(2) y O3 Mo O1 8_544 8_544 88.9(2) y O2 Mo O1 . 8_544 77.21(14) y O2 Mo O1 8_544 8_544 83.75(14) y O1 Mo O1 . 8_544 82.9(2) y O1 As O1 27_565 17_665 115.4(3) y O1 As O2 27_565 3_564 108.0(2) y O1 As O2 17_665 3_564 111.0(2) y O1 As O2 27_565 1_565 111.0(2) y O1 As O2 17_665 1_565 108.0(2) y O2 As O2 3_564 1_565 102.8(3) y loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Mo O3 . 1.691(4) y Mo O3 8_544 1.691(4) y Mo O2 . 1.990(3) y Mo O2 8_544 1.990(3) y Mo O1 . 2.224(4) y Mo O1 8_544 2.224(4) y As O1 27_565 1.651(4) y As O1 17_665 1.651(4) y As O2 3_564 1.703(3) y As O2 1_565 1.703(3) y Rb O2 9_455 3.003(4) y Rb O2 6_545 3.003(4) y Rb O3 25 3.020(5) y Rb O3 26_565 3.021(5) y Rb O1 3 3.033(4) y Rb O1 16_445 3.033(4) y Rb O3 . 3.178(4) y Rb O3 14_445 3.178(4) y Rb O1 25 3.508(4) n Rb O1 26_565 3.508(4) n