#------------------------------------------------------------------------------ #$Date: 2014-07-11 16:33:56 +0300 (Fri, 11 Jul 2014) $ #$Revision: 120069 $ #$URL: file:///home/coder/svn-repositories/cod/cif/3/00/00/3000001.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_3000001 loop_ _publ_author_name 'Youping Gao' 'Armel Le Bail' _publ_section_title ; Di-mu-fluoro-bis[aqua-(dimethyl sulfoxide)-trifluorozirconium(IV)] ; _journal_name_full 'Powder Diffraction' _journal_page_first 329 _journal_volume 25 _journal_year 2010 _chemical_formula_moiety 'C4 H16 F8 O4 S2 Zr2' _chemical_formula_sum 'C4 H16 F8 O4 S2 Zr2' _chemical_formula_weight 526.75 _chemical_name_common ; Di-\m-fluoro-bis[aqua-(dimethyl sulfoxide)-trifluorozirconium(IV)] ; _chemical_name_systematic ' ?' _space_group_IT_number 64 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall '-C 2ac 2' _symmetry_space_group_name_H-M 'C m c a' _audit_update_record ; 2010-06-09 # Formatted by publCIF ; _cell_angle_alpha 90.00000 _cell_angle_beta 90.00000 _cell_angle_gamma 90.00000 _cell_formula_units_Z 4 _cell_length_a 7.8266(3) _cell_length_b 13.5847(5) _cell_length_c 15.6119(6) _cell_measurement_temperature 293 _cell_volume 1659.89(11) _computing_molecular_graphics Diamond-Encifer _computing_publication_material PublCIF _computing_structure_refinement FULLPROF _computing_structure_solution McMaille-ESPOIR _diffrn_ambient_temperature 293 _diffrn_measurement_device_type 'Siemens D500' _diffrn_measurement_method Bragg-Brentano _diffrn_radiation_monochromator graphite _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.5418 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_number 671 _diffrn_reflns_theta_max 60.00 _diffrn_reflns_theta_min 2.50 _diffrn_source 'X-ray tube' _diffrn_source_target 'CU Kalpha' _exptl_absorpt_coefficient_mu 13.521 _exptl_crystal_density_diffrn 2.108 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1024 _pd_char_colour white _pd_char_particle_morphology powder _pd_meas_2theta_range_inc 0.020000 _pd_meas_2theta_range_max 120.00000 _pd_meas_2theta_range_min 5.00000 _pd_meas_number_of_points 5751 _pd_meas_scan_method step _pd_proc_2theta_range_inc 0.020000 _pd_proc_2theta_range_max 120.0 _pd_proc_2theta_range_min 5.0 _pd_proc_ls_prof_R_factor 6.1278 _pd_proc_ls_prof_wR_expected 1.7798 _pd_proc_ls_prof_wR_factor 8.6461 _pd_proc_wavelength 1.54180 _pd_spec_mounting ' ?' _pd_spec_mount_mode reflection _pd_spec_shape flat_sheet _refine_ls_goodness_of_fit_all 23.6 _refine_ls_hydrogen_treatment constrained _refine_ls_number_parameters 58 _refine_ls_number_reflns 1451 _refine_ls_number_restraints 15 _refine_ls_R_I_factor 4.7283 _reflns_number_total 671 _journal_article_reference 'DOI: 10.1154/1.3499814' _[local]_cod_data_source_file cmca-deposit.cif _[local]_cod_data_source_block ZrF4-DMSO _[local]_cod_cif_authors_sg_Hall '-C 2bc 2' _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic' according to the built-in table from CIF Core dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana Releasing structure 3000001 into public domain as published material. ; _cod_database_code 3000001 loop_ _symmetry_equiv_pos_as_xyz x,y,z x+1/2,-y+1/2,-z -x+1/2,y,-z+1/2 -x,-y+1/2,z+1/2 -x,-y,-z -x+1/2,y+1/2,z x+1/2,-y,z+1/2 x,y+1/2,-z+1/2 x+1/2,y+1/2,z x,-y,-z -x,y+1/2,-z+1/2 -x+1/2,-y,z+1/2 -x+1/2,-y+1/2,-z -x,y,z x,-y+1/2,z+1/2 x+1/2,y,-z+1/2 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_adp_type _atom_site_type_symbol Zr 0.50000 0.47348(11) 0.38696(9) 0.0165(6) 1.00000 Uiso Zr F1 0.7453(4) 0.4579(7) 0.3490(4) 0.051(2) 1.00000 Uiso F F2 0.3523(2) 0.50000 0.50000 0.051(2) 1.00000 Uiso F F3 0.50000 0.6112(3) 0.3410(6) 0.051(2) 1.00000 Uiso F O1 0.50000 0.31674(12) 0.4252(2) 0.038(4) 1.00000 Uiso O O2 0.50000 0.4431(10) 0.24648(19) 0.038(4) 1.00000 Uiso O H1 0.6011(9) 0.446(7) 0.2115(8) 0.08000 1.00000 Uiso H S 0.4069(5) 0.21679(18) 0.42415(17) 0.049(3) 0.50000 Uiso S C1 0.50000 0.1531(3) 0.33601(17) 0.068(6) 1.00000 Uiso C H11 0.6017 0.1101 0.3276 0.08000 1.00000 Uiso H H12 0.5000 0.1956 0.2826 0.08000 1.00000 Uiso H C2 0.50000 0.1506(3) 0.51079(18) 0.068(6) 1.00000 Uiso C H21 0.6016 0.1043 0.5156 0.08000 1.00000 Uiso H H22 0.5000 0.1869 0.5652 0.08000 1.00000 Uiso H loop_ _atom_type_symbol _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Zr 17.87650 1.27618 10.94800 11.91600 5.41732 0.11762 3.65721 87.66270 2.06929 -0.31400 2.24500 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 F 3.53920 10.28250 2.64120 4.29440 1.51700 0.26150 1.02430 26.14760 0.27760 0.06900 0.05300 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 O 3.04850 13.27710 2.28680 5.70110 1.54630 0.32390 0.86700 32.90890 0.25080 0.04700 0.03200 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 H 0.49300 10.51090 0.32291 26.12570 0.14019 3.14236 0.04081 57.79970 0.00304 0.00000 0.00000 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 S 6.90530 1.46790 5.20340 22.21510 1.43790 0.25360 1.58630 56.17200 0.86690 0.31900 0.55700 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 C 2.31000 20.84390 1.02000 10.20750 1.58860 0.56870 0.86500 51.65120 0.21560 0.01700 0.00900 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_3 F1 Zr F1 143.7(3) . F1 Zr F2 140.6(3) . F1 Zr F3 89.6(4) . F1 Zr O1 88.8(3) . F1 Zr O2 72.1(2) . F2 Zr F2 65.38(8) . F2 Zr F3 97.9(4) . F2 Zr O1 86.53(10) . F2 Zr O2 147.30(4) . F3 Zr O1 174.7(3) . F3 Zr O2 79.7(5) . O1 Zr O2 95.0(3) . H1 O2 H1 110.6(13) . O2 H1 F1 174.9(9) 3_655 O1 S C1 104.0(3) . O1 S C2 104.1(3) . C1 S C2 100.0(3) . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Zr F1 2.020(4) . Zr F2 2.1402(15) . Zr F3 2.004(5) . Zr O1 2.211(2) . Zr O2 2.232(4) . F1 F2 2.543(6) 5_666 F1 F3 2.835(8) . F1 O1 2.963(7) . F1 O2 2.508(5) . F1 O2 2.497(5) 3_655 F1 H1 1.537(15) 3_655 F2 F2 2.312(2) 5_666 F2 F3 3.127(8) . F2 O1 2.9829(19) . F3 O2 2.719(13) . O1 O2 3.276(8) . O1 C1 2.623(4) . O1 C2 2.623(4) . O2 H1 0.962(10) . H1 H1 1.583(10) 14_655 S O1 1.541(3) . S C1 1.781(4) . S C2 1.780(4) . C1 C2 2.729(4) . _journal_paper_doi 10.1154/1.3499814