#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/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 Golobič'
'Martina Malekovič'
'Primož Šegedin'
_publ_section_title
;
 catena-Poly[disodium
 [[diformatotricopper(II)]-di-μ₃-formato-tetra-μ₂-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_paper_doi               10.1107/S0108270106001636
_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-μ₃-formato-tetra-μ₂-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       'φ and ω 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     'F² > 2.00 sig(F²)'
_cod_data_source_file            fa1173.cif
_cod_data_source_block           I
_cod_original_cell_volume        435.61(2)
_cod_original_sg_symbol_Hall     -p_1
_cod_original_sg_symbol_H-M      P-1
_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_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
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
