#------------------------------------------------------------------------------ #$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $ #$Revision: 301791 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/70/2007081.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_2007081 loop_ _publ_author_name 'Wei, Xinyi' 'Dickman, Michael H.' 'Pope, Michael T.' _publ_section_title ; Sodium Hydrogen Hexaacetatodirhodate(II) ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 351 _journal_page_last 352 _journal_paper_doi 10.1107/S0108270197014662 _journal_volume 54 _journal_year 1998 _chemical_formula_iupac '[Na] [H] [Rh2 (C2 H3 O2)6]' _chemical_formula_sum 'C12 H19 Na O12 Rh2' _chemical_formula_weight 584.08 _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 114.1880(10) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 14.6450(9) _cell_length_b 17.9176(12) _cell_length_c 8.1520(5) _cell_measurement_reflns_used 4358 _cell_measurement_temperature 173(2) _cell_measurement_theta_max 28.28 _cell_measurement_theta_min 1.90 _cell_volume 1951.3(2) _computing_cell_refinement 'SAINT (Siemens, 1995)' _computing_data_collection 'SMART (Siemens, 1995)' _computing_data_reduction SAINT _computing_molecular_graphics 'SHELXTL (Sheldrick, 1994)' _computing_publication_material SHELXTL _computing_structure_refinement 'SHELXL93 (Sheldrick, 1993)' _computing_structure_solution 'SHELXS86 (Sheldrick, 1990)' _diffrn_ambient_temperature 173(2) _diffrn_measurement_device 'Siemens SMART CCD' _diffrn_measurement_method '\w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.046 _diffrn_reflns_av_sigmaI/netI 0.0370 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_number 6017 _diffrn_reflns_theta_max 28.28 _diffrn_reflns_theta_min 1.90 _exptl_absorpt_coefficient_mu 1.77 _exptl_absorpt_correction_T_max 0.928 _exptl_absorpt_correction_T_min 0.796 _exptl_absorpt_correction_type 'empirical (Blessing, 1995)' _exptl_crystal_colour blue _exptl_crystal_density_diffrn 1.988 _exptl_crystal_density_meas ? _exptl_crystal_description rectangular _exptl_crystal_F_000 1152 _exptl_crystal_size_max 0.16 _exptl_crystal_size_mid 0.07 _exptl_crystal_size_min 0.06 _refine_diff_density_max 0.53 _refine_diff_density_min -1.08 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_all 1.160 _refine_ls_goodness_of_fit_obs 1.160 _refine_ls_hydrogen_treatment 'refall, except H6O for which only coordinates refined' _refine_ls_matrix_type full _refine_ls_number_parameters 162 _refine_ls_number_reflns 2344 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.160 _refine_ls_restrained_S_obs 1.160 _refine_ls_R_factor_all 0.0412 _refine_ls_R_factor_obs .033 _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^)+(0.0084P)^2^+12.8900P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all 0.069 _refine_ls_wR_factor_obs .0651 _reflns_number_observed 2095 _reflns_number_total 2344 _reflns_observed_criterion >2sigma(I) _cod_data_source_file fr1090.cif _cod_data_source_block grnm _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic 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 The following automatic conversions were performed: '_exptl_crystal_density_meas' value 'not measured' 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^)+(0.0084P)^2^+12.8900P] 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^)+(0.0084P)^2^+12.8900P] where P=(Fo^2^+2Fc^2^)/3'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_sg_symbol_H-M 'C 2/c' _cod_database_code 2007081 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' 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 Rh1 .01161(12) .01055(12) .01195(13) .00321(9) .00403(9) -.00032(9) O1 .0191(12) .0175(12) .0282(14) .0024(10) .0110(11) .0005(11) O2 .0186(12) .0152(12) .0240(13) .0014(10) .0077(10) .0024(10) O3 .0198(12) .0208(12) .0129(11) .0061(10) .0048(10) .0011(10) O4 .0177(12) .0178(12) .0129(11) .0060(9) .0050(9) .0016(9) O5 .0186(12) .0154(11) .0203(12) .0050(10) .0071(10) -.0034(10) O6 .028(2) .0233(14) .035(2) .0121(12) -.0026(12) -.0141(13) C1 .015(2) .019(2) .021(2) -.0015(13) .0063(14) .0012(14) C2 .028(2) .027(2) .051(3) -.008(2) .019(2) .003(2) C3 .0116(15) .019(2) .012(2) .0007(12) .0039(12) .0024(12) C4 .023(2) .034(2) .011(2) .008(2) .0047(14) .006(2) C5 .018(2) .0141(15) .019(2) .0030(13) .0050(14) -.0019(13) C6 .026(2) .025(2) .036(3) .006(2) -.007(2) -.014(2) Na1 .0134(9) .0143(9) .0184(9) .000 .0050(7) .000 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 Rh1 .20877(2) .301196(14) .53392(3) .01163(8) Uani d . 1 . Rh O1 .1003(2) .22852(14) .5269(4) .0212(5) Uani d . 1 . O O2 .1780(2) .13160(14) .4621(4) .0196(5) Uani d . 1 . O O3 .2873(2) .27678(14) .8004(3) .0184(5) Uani d . 1 . O O4 .3663(2) .18076(13) .7354(3) .0166(5) Uani d . 1 . O O5 .1167(2) .39949(14) .5598(3) .0184(5) Uani d . 1 . O O6 .0741(2) .5067(2) .6425(4) .0337(7) Uani d D 1 . O C1 .1086(3) .1597(2) .4967(5) .0186(7) Uani d . 1 . C C2 .0281(4) .1086(3) .5010(8) .0340(10) Uani d . 1 . C H2A -.031(7) .124(5) .424(12) .13(4) Uiso d . 1 . H H2B .037(5) .098(4) .629(10) .08(2) Uiso d . 1 . H H2C .038(5) .060(4) .464(10) .08(2) Uiso d . 1 . H C3 .3466(2) .2216(2) .8445(4) .0147(6) Uani d . 1 . C C4 .3976(3) .2032(3) 1.0409(5) .0230(8) Uani d . 1 . C H4A .359(4) .216(3) 1.103(7) .032(13) Uiso d . 1 . H H4B .464(8) .228(6) 1.102(13) .15(4) Uiso d . 1 . H H4C .419(5) .156(4) 1.062(9) .07(2) Uiso d . 1 . H C5 .1364(3) .4527(2) .6669(5) .0178(7) Uani d . 1 . C C6 .2335(4) .4584(3) .8276(7) .0350(12) Uani d . 1 . C H6A .234(6) .432(5) .910(12) .10(3) Uiso d . 1 . H H6B .248(4) .500(3) .873(7) .041(15) Uiso d . 1 . H H6C .276(5) .438(4) .815(9) .07(2) Uiso d . 1 . H Na1 .0000 .60323(11) .7500 .0158(4) Uani d S 1 . Na H6O .022(6) .506(8) .548(11) .050 Uiso d PD .50 . H loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Na Na 0.0362 0.0249 '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 O1 Rh1 O2 . 7_556 176.41(10) no O1 Rh1 O4 . 7_556 90.04(10) no O2 Rh1 O4 7_556 7_556 89.99(10) no O1 Rh1 O3 . . 89.20(11) no O2 Rh1 O3 7_556 . 90.54(10) no O4 Rh1 O3 7_556 . 176.33(10) no O1 Rh1 O5 . . 90.72(10) no O2 Rh1 O5 7_556 . 92.86(10) no O4 Rh1 O5 7_556 . 84.19(9) no O3 Rh1 O5 . . 99.41(9) no C1 O1 Rh1 . . 119.3(2) no C1 O2 Rh1 . 7_556 118.9(2) no C3 O3 Rh1 . . 119.4(2) no C3 O4 Rh1 . 7_556 119.0(2) no C3 O4 Na1 . 3_545 136.3(2) yes Rh1 O4 Na1 7_556 3_545 102.57(10) yes C5 O5 Rh1 . . 133.0(2) no C5 O5 Na1 . 5_566 127.8(2) yes O2 C1 O1 . . 125.3(3) no O2 C1 C2 . . 118.1(3) no O1 C1 C2 . . 116.6(3) no C1 C2 H2A . . 110.(6) no C1 C2 H2B . . 112.(4) no H2A C2 H2B . . 118.(7) no C1 C2 H2C . . 109.(4) no H2A C2 H2C . . 107.(7) no H2B C2 H2C . . 100.(5) no O3 C3 O4 . . 125.1(3) no O3 C3 C4 . . 117.3(3) no O4 C3 C4 . . 117.5(3) no C3 C4 H4A . . 112.(3) no C3 C4 H4B . . 113.(6) no H4A C4 H4B . . 108.(6) no C3 C4 H4C . . 113.(4) no H4A C4 H4C . . 112.(5) no H4B C4 H4C . . 97.(7) no O5 C5 O6 . . 121.5(3) no O5 C5 C6 . . 122.1(3) no O6 C5 C6 . . 116.4(3) no C5 C6 H6A . . 111.(6) no C5 C6 H6B . . 115.(4) no H6A C6 H6B . . 104.(7) no C5 C6 H6C . . 113.(5) no H6A C6 H6C . . 96.(7) no H6B C6 H6C . . 115.(7) no O4 Na1 O4 3_455 4_556 108.00(14) no O4 Na1 O6 3_455 2_556 87.29(10) no O4 Na1 O6 4_556 2_556 153.86(9) no O4 Na1 O6 3_455 . 153.86(9) no O4 Na1 O6 4_556 . 87.29(10) no O6 Na1 O6 2_556 . 87.3(2) no O4 Na1 O5 3_455 6_566 106.43(9) no O4 Na1 O5 4_556 6_566 74.98(8) no O6 Na1 O5 2_556 6_566 80.46(9) no O6 Na1 O5 . 6_566 97.84(10) no O4 Na1 O5 3_455 5_566 74.98(8) no O4 Na1 O5 4_556 5_566 106.43(9) no O6 Na1 O5 2_556 5_566 97.84(10) no O6 Na1 O5 . 5_566 80.46(9) no O5 Na1 O5 6_566 5_566 177.68(15) no C5 O6 O6 . 5_566 111.6(3) yes O1 Rh1 Rh1 . 7_556 87.99(7) yes O4 Rh1 Rh1 7_556 7_556 88.46(7) yes O5 Rh1 Rh1 . 7_556 172.54(6) yes Rh1 O5 Na1 . 5_566 94.59(9) yes C5 O6 Na1 . . 152.4(3) yes C5 O6 H6O . . 117(10) yes Na1 O6 O6 . 5_566 93.4(2) yes O2 Rh1 Rh1 7_556 7_556 88.42(7) yes O3 Rh1 Rh1 . 7_556 87.92(7) yes 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 Rh1 O1 . 2.037(3) yes Rh1 O2 7_556 2.038(3) yes Rh1 O4 7_556 2.039(2) yes Rh1 O3 . 2.046(2) yes Rh1 O5 . 2.279(2) yes Rh1 Rh1 7_556 2.3827(5) yes O1 C1 . 1.273(4) no O2 C1 . 1.266(4) no O2 Rh1 7_556 2.038(3) no O3 C3 . 1.267(4) no O4 C3 . 1.273(4) no O4 Rh1 7_556 2.039(2) no O4 Na1 3_545 2.363(3) yes O5 C5 . 1.244(4) yes O5 Na1 5_566 2.401(2) yes O6 C5 . 1.287(4) yes O6 Na1 . 2.391(3) yes O6 H6O . .83(3) yes C1 C2 . 1.504(5) no C2 H2A . .88(9) no C2 H2B . 1.02(7) no C2 H2C . .95(8) no C3 C4 . 1.500(5) no C4 H4A . .92(5) no C4 H4B . 1.00(11) no C4 H4C . .89(7) no C5 C6 . 1.491(5) yes C6 H6A . .83(9) no C6 H6B . .82(6) no C6 H6C . .75(7) no Na1 O4 4_556 2.363(3) no Na1 O4 3_455 2.363(3) no Na1 O6 2_556 2.391(3) no Na1 O5 5_566 2.401(2) no Na1 O5 6_566 2.401(2) no loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_2 _geom_contact_publ_flag O6 O6 2.456(6) 5_566 yes loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 139055920