#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2007081.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, X.'
'Dickman, M. H.'
'Pope, M. 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_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
_chemical_name_systematic
;
 ?
;
_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      'not measured'
_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          0.033
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
'calc w = 1/[\s^2^(Fo^2^)+(0.0084P)^2^+12.8900P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_wR_factor_all         0.069
_refine_ls_wR_factor_obs         0.0651
_reflns_number_observed          2095
_reflns_number_total             2344
_reflns_observed_criterion       >2sigma(I)
_[local]_cod_data_source_file    fr1090.cif
_[local]_cod_data_source_block   grnm
_[local]_cod_cif_authors_sg_H-M  C2/c
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_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 0.01161(12) 0.01055(12) 0.01195(13) 0.00321(9) 0.00403(9) -0.00032(9)
O1 0.0191(12) 0.0175(12) 0.0282(14) 0.0024(10) 0.0110(11) 0.0005(11)
O2 0.0186(12) 0.0152(12) 0.0240(13) 0.0014(10) 0.0077(10) 0.0024(10)
O3 0.0198(12) 0.0208(12) 0.0129(11) 0.0061(10) 0.0048(10) 0.0011(10)
O4 0.0177(12) 0.0178(12) 0.0129(11) 0.0060(9) 0.0050(9) 0.0016(9)
O5 0.0186(12) 0.0154(11) 0.0203(12) 0.0050(10) 0.0071(10) -0.0034(10)
O6 0.028(2) 0.0233(14) 0.035(2) 0.0121(12) -0.0026(12) -0.0141(13)
C1 0.015(2) 0.019(2) 0.021(2) -0.0015(13) 0.0063(14) 0.0012(14)
C2 0.028(2) 0.027(2) 0.051(3) -0.008(2) 0.019(2) 0.003(2)
C3 0.0116(15) 0.019(2) 0.012(2) 0.0007(12) 0.0039(12) 0.0024(12)
C4 0.023(2) 0.034(2) 0.011(2) 0.008(2) 0.0047(14) 0.006(2)
C5 0.018(2) 0.0141(15) 0.019(2) 0.0030(13) 0.0050(14) -0.0019(13)
C6 0.026(2) 0.025(2) 0.036(3) 0.006(2) -0.007(2) -0.014(2)
Na1 0.0134(9) 0.0143(9) 0.0184(9) 0.000 0.0050(7) 0.000
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_type_symbol
Rh1 0.20877(2) 0.301196(14) 0.53392(3) 0.01163(8) Uani d . 1 Rh
O1 0.1003(2) 0.22852(14) 0.5269(4) 0.0212(5) Uani d . 1 O
O2 0.1780(2) 0.13160(14) 0.4621(4) 0.0196(5) Uani d . 1 O
O3 0.2873(2) 0.27678(14) 0.8004(3) 0.0184(5) Uani d . 1 O
O4 0.3663(2) 0.18076(13) 0.7354(3) 0.0166(5) Uani d . 1 O
O5 0.1167(2) 0.39949(14) 0.5598(3) 0.0184(5) Uani d . 1 O
O6 0.0741(2) 0.5067(2) 0.6425(4) 0.0337(7) Uani d D 1 O
C1 0.1086(3) 0.1597(2) 0.4967(5) 0.0186(7) Uani d . 1 C
C2 0.0281(4) 0.1086(3) 0.5010(8) 0.0340(10) Uani d . 1 C
H2A -0.031(7) 0.124(5) 0.424(12) 0.13(4) Uiso d . 1 H
H2B 0.037(5) 0.098(4) 0.629(10) 0.08(2) Uiso d . 1 H
H2C 0.038(5) 0.060(4) 0.464(10) 0.08(2) Uiso d . 1 H
C3 0.3466(2) 0.2216(2) 0.8445(4) 0.0147(6) Uani d . 1 C
C4 0.3976(3) 0.2032(3) 1.0409(5) 0.0230(8) Uani d . 1 C
H4A 0.359(4) 0.216(3) 1.103(7) 0.032(13) Uiso d . 1 H
H4B 0.464(8) 0.228(6) 1.102(13) 0.15(4) Uiso d . 1 H
H4C 0.419(5) 0.156(4) 1.062(9) 0.07(2) Uiso d . 1 H
C5 0.1364(3) 0.4527(2) 0.6669(5) 0.0178(7) Uani d . 1 C
C6 0.2335(4) 0.4584(3) 0.8276(7) 0.0350(12) Uani d . 1 C
H6A 0.234(6) 0.432(5) 0.910(12) 0.10(3) Uiso d . 1 H
H6B 0.248(4) 0.500(3) 0.873(7) 0.041(15) Uiso d . 1 H
H6C 0.276(5) 0.438(4) 0.815(9) 0.07(2) Uiso d . 1 H
Na1 0.0000 0.60323(11) 0.7500 0.0158(4) Uani d S 1 Na
H6O 0.022(6) 0.506(8) 0.548(11) 0.050 Uiso d PD 0.50 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 . 0.83(3) yes
C1 C2 . 1.504(5) no
C2 H2A . 0.88(9) no
C2 H2B . 1.02(7) no
C2 H2C . 0.95(8) no
C3 C4 . 1.500(5) no
C4 H4A . 0.92(5) no
C4 H4B . 1.00(11) no
C4 H4C . 0.89(7) no
C5 C6 . 1.491(5) yes
C6 H6A . 0.83(9) no
C6 H6B . 0.82(6) no
C6 H6C . 0.75(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