#------------------------------------------------------------------------------ #$Date: 2013-12-28 15:58:47 +0200 (Sat, 28 Dec 2013) $ #$Revision: 91933 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/01/43/2014321.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_2014321 loop_ _publ_author_name 'Amalija Golobi\catena-Poly[disodium [[diformatotricopper(II)]-di-\m~3~-formato-tetra-\m~2~-formato]]: a new mode of bridging between binuclear and mononuclear formate--copper(II) units ; _journal_coeditor_code FA1173 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m102 _journal_page_last m104 _journal_volume 62 _journal_year 2006 _chemical_formula_iupac 'Na2 [Cu3 (C H O2)8]' _chemical_formula_moiety '2Na +, C8 H8 Cu3 O16 2-' _chemical_formula_sum 'C8 H8 Cu3 Na2 O16' _chemical_formula_weight 596.76 _chemical_name_systematic ; catena-Poly[disodium [[diformatotricopper(II)]-di-\m~3~-formato-tetra-\m~2~-formato]] ; _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens difmap _atom_sites_solution_primary direct _cell_angle_alpha 113.2480(10) _cell_angle_beta 108.6530(10) _cell_angle_gamma 97.4950(10) _cell_formula_units_Z 1 _cell_length_a 7.6594(2) _cell_length_b 7.77170(10) _cell_length_c 8.7972(2) _cell_measurement_reflns_used 1672 _cell_measurement_temperature 293 _cell_measurement_theta_max 27.48 _cell_measurement_theta_min 2.91 _cell_volume 435.608(17) _computing_cell_refinement 'DENZO-SMN (Otwinowski & Minor, 1997)' _computing_data_collection 'COLLECT (Nonius, 2000)' _computing_data_reduction DENZO-SMN _computing_molecular_graphics 'ORTEP-3 (Farrugia, 1997)' _computing_publication_material 'XTAL3.6 and PLATON (Spek, 2003)' _computing_structure_refinement 'XTAL3.6 (Hall et al., 1999)' _computing_structure_solution 'SIR97 (Altomare et al., 1999)' _diffrn_ambient_temperature 293 _diffrn_measured_fraction_theta_full 0.99 _diffrn_measured_fraction_theta_max 0.99 _diffrn_measurement_device_type 'Nonius KappaCCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source xray_tube _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents .038 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_number 5090 _diffrn_reflns_theta_full 27.5 _diffrn_reflns_theta_max 27.5 _diffrn_reflns_theta_min 2.94 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 3.762 _exptl_absorpt_correction_T_max 0.77 _exptl_absorpt_correction_T_min 0.64 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(DENZO-SMN; Otwinowski & Minor 1997)' _exptl_crystal_colour green _exptl_crystal_density_diffrn 2.275 _exptl_crystal_density_method none _exptl_crystal_description prism _exptl_crystal_F_000 293 _exptl_crystal_size_max .12 _exptl_crystal_size_mid .10 _exptl_crystal_size_min .07 _refine_diff_density_max 1.767 _refine_diff_density_min -1.715 _refine_ls_abs_structure_details none _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.037 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 148 _refine_ls_number_reflns 1775 _refine_ls_R_factor_gt .052 _refine_ls_shift/su_max .0007 _refine_ls_shift/su_mean .00002 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref .152 _reflns_number_gt 1775 _reflns_number_total 1966 _reflns_threshold_expression 'F^2^ > 2.00 sig(F^2^)' _[local]_cod_data_source_file fa1173.cif _[local]_cod_data_source_block I _[local]_cod_cif_authors_sg_H-M P-1 _[local]_cod_cif_authors_sg_Hall -p_1 _cod_original_cell_volume 435.61(2) _cod_database_code 2014321 loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z -x,-y,-z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Cu1 .88612(9) .03853(11) .08489(9) .0203(3) Uani ? ? 1.00000 ? ? Cu2 1.00000 .50000 .50000 .0212(3) Uani ? ? 1.00000 ? ? O11 1.0913(7) .2859(7) .2594(6) .0285(14) Uani ? ? 1.00000 ? ? O12 1.2858(7) .2225(8) .1151(7) .0343(16) Uani ? ? 1.00000 ? ? O21 .7873(7) .1621(8) -.0680(7) .0302(16) Uani ? ? 1.00000 ? ? O22 .9812(9) .0929(9) -.2146(8) .0350(18) Uani ? ? 1.00000 ? ? O31 .7852(8) .5103(8) .3168(7) .0329(16) Uani ? ? 1.00000 ? ? O32 .5832(9) .6577(11) .2167(10) .047(2) Uani ? ? 1.00000 ? ? O41 .8186(7) .2809(7) .4857(6) .0280(14) Uani ? ? 1.00000 ? ? O42 .6732(6) .0676(7) .1886(6) .0249(13) Uani ? ? 1.00000 ? ? C1 1.2433(9) .3288(10) .2389(9) .0285(18) Uani ? ? 1.00000 ? ? C2 .8550(11) .1669(12) -.1828(9) .031(2) Uani ? ? 1.00000 ? ? C3 .7373(10) .6629(11) .3241(10) .030(2) Uani ? ? 1.00000 ? ? C4 .6906(9) .1344(10) .3499(9) .0269(18) Uani ? ? 1.00000 ? ? Na .5425(4) .2744(4) .0234(4) .0259(8) Uani ? ? 1.00000 ? ? H1 1.346(12) .453(10) .323(13) .03400 Uiso ? ? 1.00000 ? ? H2 .807(15) .248(16) -.237(14) .03(2) Uiso ? ? 1.00000 ? ? H3 .876(11) .774(12) .410(11) .011(16) Uiso ? ? 1.00000 ? ? H4 .571(14) .089(15) .378(13) .02(2) Uiso ? ? 1.00000 ? ? 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 Cu1 .0195(3) .0216(4) .0193(3) .0066(3) .0094(3) .0076(3) Cu2 .0219(4) .0182(5) .0177(4) .0041(3) .0032(3) .0073(4) O11 .027(2) .023(2) .024(2) .0014(17) .0109(17) .0014(19) O12 .030(2) .028(2) .032(2) .0003(19) .017(2) .001(2) O21 .033(2) .038(3) .033(2) .020(2) .017(2) .023(2) O22 .044(3) .042(3) .037(3) .022(2) .024(2) .027(2) O31 .032(2) .025(2) .026(2) .0064(18) -.0001(18) .0085(18) O32 .039(3) .051(4) .055(4) .014(3) .007(3) .039(3) O41 .031(2) .024(2) .021(2) .0011(17) .0063(17) .0088(18) O42 .0238(18) .027(2) .0222(19) .0087(16) .0119(16) .0081(18) C1 .021(2) .026(3) .026(3) .002(2) .009(2) .002(2) C2 .041(3) .038(4) .028(3) .020(3) .015(3) .024(3) C3 .032(3) .028(3) .032(3) .011(2) .009(3) .018(3) C4 .024(2) .024(3) .024(3) .001(2) .009(2) .006(2) Na .0239(10) .0267(12) .0249(11) .0076(9) .0094(10) .0103(10) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Cu1 O11 . . 1.965(5) yes Cu1 O21 . . 1.965(6) yes Cu1 O42 . . 2.104(5) yes Cu1 O12 . 2_755 1.987(6) yes Cu1 O22 . 2_755 1.956(7) yes Cu2 O11 . . 2.492(5) yes Cu2 O31 . . 1.937(6) yes Cu2 O41 . . 1.987(6) yes Na O21 . . 2.400(7) no Na O31 . . 2.405(6) no Na O32 . . 2.699(9) no Na O42 . . 2.652(6) no Na O12 . 1_455 2.397(7) no Na O42 . 2_655 2.499(6) no Na O32 . 2_665 2.319(9) no O11 C1 . . 1.257(9) no O12 C1 . . 1.250(9) no O21 C2 . . 1.285(10) no O22 C2 . . 1.239(12) no O31 C3 . . 1.270(11) no O32 C3 . . 1.238(11) no O41 C4 . . 1.253(9) no O42 C4 . . 1.257(8) no C1 H1 . . 0.98(10) no C2 H2 . . 0.97(13) no C3 H3 . . 1.09(9) no C4 H4 . . 1.07(11) no loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1' H 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1' Cu .263 1.266 'Int Tables Vol IV Tables 2.2B and 2.3.1' O .008 .006 'Int Tables Vol IV Tables 2.2B and 2.3.1' Na .03 .025 'Int Tables Vol IV Tables 2.2B and 2.3.1' 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 O11 Cu1 O21 . . 88.9(2) yes O11 Cu1 O42 . . 101.9(2) yes O11 Cu1 O12 . 2_755 168.7(2) yes O11 Cu1 O22 . 2_755 89.7(3) yes O21 Cu1 O42 . . 93.6(2) yes O12 Cu1 O21 2_755 . 90.3(2) yes O21 Cu1 O22 . 2_755 169.0(3) yes O12 Cu1 O42 2_755 . 89.4(2) yes O22 Cu1 O42 2_755 . 97.4(3) yes O12 Cu1 O22 2_755 2_755 88.9(3) yes O11 Cu2 O31 . . 89.8(2) yes O11 Cu2 O41 . . 95.1(2) yes O11 Cu2 O31 . 2_766 90.2(2) no O11 Cu2 O41 . 2_766 85.0(2) no O31 Cu2 O41 . . 87.9(2) yes O31 Cu2 O41 . 2_766 92.1(2) no O21 Na O31 . . 90.3(2) no O21 Na O32 . . 122.5(3) no O21 Na O42 . . 71.7(2) no O12 Na O21 1_455 . 149.3(3) no O21 Na O42 . 2_655 86.3(2) no O21 Na O32 . 2_665 93.6(3) no O31 Na O32 . . 50.8(2) no O31 Na O42 . . 74.4(2) no O12 Na O31 1_455 . 97.7(2) no O31 Na O42 . 2_655 149.7(2) no O31 Na O32 . 2_665 124.1(3) no O32 Na O42 . . 120.7(2) no O12 Na O32 1_455 . 84.2(2) no O32 Na O42 . 2_655 149.2(2) no O32 Na O32 . 2_665 81.8(3) no O12 Na O42 1_455 . 81.9(2) no O42 Na O42 . 2_655 75.89(19) no O32 Na O42 2_665 . 157.3(3) no O12 Na O42 1_455 2_655 72.0(2) no O12 Na O32 1_455 2_665 105.9(3) no O32 Na O42 2_665 2_655 86.2(3) no Cu1 O11 Cu2 . . 112.2(2) no Cu1 O11 C1 . . 121.4(5) no Cu2 O11 C1 . . 126.3(5) no Na O12 C1 1_655 . 133.5(5) no Cu1 O12 C1 2_755 . 123.9(5) no Cu1 O12 Na 2_755 1_655 102.1(2) no Cu1 O21 Na . . 102.8(2) no Cu1 O21 C2 . . 121.6(6) no Na O21 C2 . . 135.7(6) no Cu1 O22 C2 2_755 . 123.6(6) no Cu2 O31 Na . . 135.0(3) no Cu2 O31 C3 . . 126.1(5) no Na O31 C3 . . 98.8(5) no Na O32 C3 . . 85.9(6) no Na O32 Na . 2_665 98.2(3) no Na O32 C3 2_665 . 142.0(7) no Cu2 O41 C4 . . 129.9(5) no Cu1 O42 Na . . 91.3(2) no Cu1 O42 C4 . . 129.7(5) no Cu1 O42 Na . 2_655 95.6(2) no Na O42 C4 . . 115.0(5) no Na O42 Na . 2_655 104.11(19) no Na O42 C4 2_655 . 116.2(5) no O11 C1 O12 . . 125.9(7) no O21 C2 O22 . . 125.8(8) no O31 C3 O32 . . 123.2(8) no O41 C4 O42 . . 127.2(7) no O11 C1 H1 . . 123(6) no O12 C1 H1 . . 112(6) no O21 C2 H2 . . 113(7) no O22 C2 H2 . . 121(7) no O31 C3 H3 . . 101(5) no O32 C3 H3 . . 134(5) no O41 C4 H4 . . 112(5) no O42 C4 H4 . . 120(5) no _journal_paper_doi 10.1107/S0108270106001636