#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/00/7210054.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_7210054
loop_
_publ_author_name
'Liu, Bin'
'Jia, Yan-Yan'
'Jin, Jin'
'Liu, Xue-Mei'
'Xue, Gang-Lin'
_publ_section_title
;
 Layer structural bimetallic metamagnets obtained from the aggregation of
 Ru2(CO3)43− and Co2+ in existence of halogen
;
_journal_issue                   21
_journal_name_full               CrystEngComm
_journal_page_first              4280
_journal_paper_doi               10.1039/c3ce00071k
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         '2(C4 H17 Cl1 Co2 O21 Ru2), 15(H2 O)'
_chemical_formula_sum            'C8 H64 Cl2 Co4 O57 Ru4'
_chemical_formula_weight         1783.49
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.62(3)
_cell_angle_beta                 97.63(3)
_cell_angle_gamma                104.75(3)
_cell_formula_units_Z            1
_cell_length_a                   8.9442(18)
_cell_length_b                   9.2624(19)
_cell_length_c                   16.481(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1299.3(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0585
_diffrn_reflns_av_sigmaI/netI    0.0679
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11110
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    2.612
_exptl_absorpt_correction_T_max  0.6953
_exptl_absorpt_correction_T_min  0.6231
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadab
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.279
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             886
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         3.458
_refine_diff_density_min         -1.268
_refine_diff_density_rms         0.211
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4594
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0691
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0751P)²+14.0241P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1807
_refine_ls_wR_factor_ref         0.1866
_reflns_number_gt                3939
_reflns_number_total             4594
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce00071k.txt
_cod_data_source_block           coru
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7210054
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ru1 Ru 0.73784(8) 0.31810(7) 0.19203(4) 0.0185(2) Uani 1 1 d .
Ru2 Ru 0.79859(8) 0.21029(8) 0.30558(4) 0.0189(2) Uani 1 1 d .
Co1 Co 0.5000 0.5000 0.5000 0.0261(4) Uani 1 2 d S
Co2 Co 0.27319(14) -0.24264(13) 0.24531(7) 0.0239(3) Uani 1 1 d .
Co3 Co 1.0000 0.0000 0.0000 0.0283(4) Uani 1 2 d S
Cl1 Cl 0.6714(4) 0.4439(4) 0.0640(2) 0.0568(8) Uani 1 1 d .
C1 C 0.6204(9) 0.4219(9) 0.3365(5) 0.0191(18) Uani 1 1 d .
C2 C 0.5035(10) 0.0444(9) 0.2066(6) 0.0242(19) Uani 1 1 d .
C3 C 0.9111(11) 0.0980(10) 0.1634(5) 0.025(2) Uani 1 1 d .
C4 C 1.0359(10) 0.4802(10) 0.2901(5) 0.0229(19) Uani 1 1 d .
O1 O 0.6284(7) 0.4408(7) 0.2600(4) 0.0249(14) Uani 1 1 d .
O2 O 0.6862(7) 0.3281(7) 0.3710(4) 0.0234(13) Uani 1 1 d .
O3 O 0.5476(8) 0.4963(7) 0.3762(4) 0.0310(15) Uani 1 1 d .
O4 O 0.5352(7) 0.1538(7) 0.1612(4) 0.0261(14) Uani 1 1 d .
O5 O 0.5988(7) 0.0433(7) 0.2722(4) 0.0261(14) Uani 1 1 d .
O6 O 0.3759(7) -0.0597(7) 0.1849(4) 0.0307(15) Uani 1 1 d .
O7 O 0.8462(8) 0.1912(7) 0.1273(4) 0.0269(14) Uani 1 1 d .
O8 O 0.9135(8) 0.0908(7) 0.2410(4) 0.0294(15) Uani 1 1 d .
O9 O 0.9777(8) 0.0165(8) 0.1233(4) 0.0330(16) Uani 1 1 d .
O10 O 0.9408(7) 0.4829(7) 0.2238(4) 0.0244(14) Uani 1 1 d .
O11 O 1.0004(7) 0.3769(7) 0.3376(4) 0.0276(14) Uani 1 1 d .
O12 O 1.1649(7) 0.5817(7) 0.3099(4) 0.0285(15) Uani 1 1 d .
O13 O 0.8651(9) 0.0989(8) 0.4253(4) 0.0389(17) Uani 1 1 d .
O14 O 0.3357(9) 0.6149(9) 0.4631(4) 0.0409(18) Uani 1 1 d .
H14A H 0.2919 0.6343 0.5038 0.061 Uiso 1 1 d R
H14C H 0.2671 0.5603 0.4246 0.061 Uiso 1 1 d R
O15 O 0.3269(9) 0.2978(8) 0.4693(5) 0.0454(19) Uani 1 1 d .
H15A H 0.2866 0.2730 0.5117 0.068 Uiso 1 1 d R
H15B H 0.2564 0.3082 0.4320 0.068 Uiso 1 1 d R
H15C H 0.3668 0.2297 0.4516 0.068 Uiso 1 1 d R
O16 O 0.2591(10) -0.0941(8) 0.3445(5) 0.0470(19) Uani 1 1 d .
H16A H 0.2181 -0.1440 0.3808 0.070 Uiso 1 1 d R
H16B H 0.3506 -0.0410 0.3652 0.070 Uiso 1 1 d R
O17 O 0.0636(8) -0.2296(9) 0.1795(5) 0.048(2) Uani 1 1 d .
H17A H -0.0113 -0.2972 0.1917 0.071 Uiso 1 1 d R
H17B H 0.0502 -0.1435 0.1923 0.071 Uiso 1 1 d R
O18 O 0.2918(11) -0.3853(9) 0.1448(5) 0.056(2) Uani 1 1 d .
H18A H 0.2550 -0.4761 0.1530 0.083 Uiso 1 1 d R
H18B H 0.2399 -0.3675 0.1015 0.083 Uiso 1 1 d R
O19 O 0.4861(8) -0.2644(8) 0.3056(4) 0.0351(16) Uani 1 1 d .
H19A H 0.4682 -0.3365 0.3348 0.053 Uiso 1 1 d R
H19C H 0.5339 -0.1833 0.3364 0.053 Uiso 1 1 d R
O20 O 1.2188(8) -0.0514(9) 0.0316(4) 0.0401(18) Uani 1 1 d .
H20A H 1.2030 -0.1459 0.0314 0.060 Uiso 1 1 d R
H20C H 1.2618 -0.0077 0.0795 0.060 Uiso 1 1 d R
O21 O 1.1202(9) 0.2293(8) 0.0132(5) 0.0433(18) Uani 1 1 d .
H21A H 1.0548 0.2804 0.0027 0.065 Uiso 1 1 d R
H21C H 1.1854 0.2435 -0.0204 0.065 Uiso 1 1 d R
O28 O 0.2404(9) 0.1862(9) 0.3081(5) 0.047(2) Uani 1 1 d .
H28B H 0.1865 0.2624 0.2996 0.070 Uiso 1 1 d R
H28C H 0.1969 0.1026 0.2659 0.070 Uiso 1 1 d R
O23 O 0.3006(9) 0.3262(9) 0.1673(5) 0.053(2) Uani 1 1 d .
H23D H 0.3857 0.3519 0.2126 0.064 Uiso 1 1 d R
H23C H 0.3191 0.2549 0.1269 0.080 Uiso 1 1 d R
O24 O 0.5947(11) 0.9344(10) 0.4594(5) 0.062(2) Uani 1 1 d .
H24B H 0.6982 0.9970 0.4593 0.093 Uiso 1 1 d R
H24C H 0.5191 0.9782 0.4314 0.093 Uiso 1 1 d R
O25 O 0.9457(12) 0.8419(12) 0.3599(6) 0.076(3) Uani 1 1 d .
H25A H 0.9745 0.8519 0.4187 0.114 Uiso 1 1 d R
H25C H 0.8808 0.9071 0.3458 0.114 Uiso 1 1 d R
O26 O 0.0519(11) 0.3563(12) 0.5249(6) 0.077(3) Uani 1 1 d .
H26B H 0.1187 0.4475 0.5557 0.116 Uiso 1 1 d R
H26C H -0.0397 0.3766 0.4960 0.116 Uiso 1 1 d R
O27 O 0.7213(12) 0.7407(10) 0.2100(7) 0.078(3) Uani 1 1 d .
H27B H 0.7714 0.8074 0.1740 0.118 Uiso 1 1 d R
H27C H 0.6098 0.7222 0.1965 0.118 Uiso 1 1 d R
O22 O 0.4011(15) 0.1982(14) 0.9492(8) 0.107(4) Uani 1 1 d .
H22A H 0.3756 0.1012 0.9685 0.161 Uiso 1 1 d R
H22B H 0.4993 0.2582 0.9795 0.161 Uiso 1 1 d R
O29 O 1.0000 0.5000 0.0000 0.169(12) Uani 1 2 d S
H29A H 0.9106 0.4433 0.0209 0.254 Uiso 0.50 1 d PR
H29B H 1.0241 0.6037 0.0224 0.254 Uiso 0.50 1 d PR
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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O4 Ru1 O7 89.5(3) . .
O4 Ru1 O10 179.6(2) . .
O7 Ru1 O10 90.8(3) . .
O4 Ru1 O1 89.9(3) . .
O7 Ru1 O1 178.1(2) . .
O10 Ru1 O1 89.8(3) . .
O4 Ru1 Ru2 89.90(17) . .
O7 Ru1 Ru2 89.51(17) . .
O10 Ru1 Ru2 89.83(17) . .
O1 Ru1 Ru2 88.68(17) . .
O4 Ru1 Cl1 90.82(18) . .
O7 Ru1 Cl1 90.78(19) . .
O10 Ru1 Cl1 89.45(18) . .
O1 Ru1 Cl1 91.03(19) . .
Ru2 Ru1 Cl1 179.23(9) . .
O2 Ru2 O5 90.3(3) . .
O2 Ru2 O8 179.2(2) . .
O5 Ru2 O8 90.0(3) . .
O2 Ru2 O11 90.5(3) . .
O5 Ru2 O11 179.1(3) . .
O8 Ru2 O11 89.3(3) . .
O2 Ru2 Ru1 90.89(17) . .
O5 Ru2 Ru1 89.71(17) . .
O8 Ru2 Ru1 89.87(17) . .
O11 Ru2 Ru1 89.93(17) . .
O2 Ru2 O13 89.2(2) . .
O5 Ru2 O13 90.9(2) . .
O8 Ru2 O13 90.0(2) . .
O11 Ru2 O13 89.5(2) . .
Ru1 Ru2 O13 179.38(19) . .
O14 Co1 O14 180.000(2) 2_666 .
O14 Co1 O15 89.5(3) 2_666 2_666
O14 Co1 O15 90.5(3) . 2_666
O14 Co1 O15 90.5(3) 2_666 .
O14 Co1 O15 89.5(3) . .
O15 Co1 O15 180.000(1) 2_666 .
O14 Co1 O3 86.6(3) 2_666 2_666
O14 Co1 O3 93.4(3) . 2_666
O15 Co1 O3 90.9(3) 2_666 2_666
O15 Co1 O3 89.1(3) . 2_666
O14 Co1 O3 93.4(3) 2_666 .
O14 Co1 O3 86.6(3) . .
O15 Co1 O3 89.1(3) 2_666 .
O15 Co1 O3 90.9(3) . .
O3 Co1 O3 180.000(1) 2_666 .
O17 Co2 O18 87.3(4) . .
O17 Co2 O16 92.9(3) . .
O18 Co2 O16 178.2(3) . .
O17 Co2 O19 176.5(3) . .
O18 Co2 O19 89.2(3) . .
O16 Co2 O19 90.6(3) . .
O17 Co2 O6 85.0(3) . .
O18 Co2 O6 88.1(3) . .
O16 Co2 O6 90.1(3) . .
O19 Co2 O6 94.9(3) . .
O17 Co2 O12 94.0(3) . 1_445
O18 Co2 O12 94.8(3) . 1_445
O16 Co2 O12 86.9(3) . 1_445
O19 Co2 O12 86.3(3) . 1_445
O6 Co2 O12 176.8(3) . 1_445
O9 Co3 O9 180.0(4) 2_755 .
O9 Co3 O21 89.8(3) 2_755 .
O9 Co3 O21 90.2(3) . .
O9 Co3 O21 90.2(3) 2_755 2_755
O9 Co3 O21 89.8(3) . 2_755
O21 Co3 O21 180.0(4) . 2_755
O9 Co3 O20 89.3(3) 2_755 2_755
O9 Co3 O20 90.7(3) . 2_755
O21 Co3 O20 90.8(3) . 2_755
O21 Co3 O20 89.2(3) 2_755 2_755
O9 Co3 O20 90.7(3) 2_755 .
O9 Co3 O20 89.3(3) . .
O21 Co3 O20 89.2(3) . .
O21 Co3 O20 90.8(3) 2_755 .
O20 Co3 O20 180.0(5) 2_755 .
O3 C1 O1 118.8(7) . .
O3 C1 O2 121.1(7) . .
O1 C1 O2 120.1(7) . .
O6 C2 O5 121.3(8) . .
O6 C2 O4 118.5(8) . .
O5 C2 O4 120.1(8) . .
O9 C3 O8 119.0(8) . .
O9 C3 O7 120.7(8) . .
O8 C3 O7 120.2(8) . .
O12 C4 O11 119.0(8) . .
O12 C4 O10 120.2(8) . .
O11 C4 O10 120.8(8) . .
C1 O1 Ru1 120.4(5) . .
C1 O2 Ru2 119.9(5) . .
C1 O3 Co1 132.2(5) . .
C2 O4 Ru1 119.8(5) . .
C2 O5 Ru2 120.5(5) . .
C2 O6 Co2 130.4(6) . .
C3 O7 Ru1 120.0(5) . .
C3 O8 Ru2 120.1(6) . .
C3 O9 Co3 129.9(6) . .
C4 O10 Ru1 119.6(5) . .
C4 O11 Ru2 119.7(6) . .
C4 O12 Co2 130.6(6) . 1_665
Co1 O14 H14A 109.3 . .
Co1 O14 H14C 109.3 . .
H14A O14 H14C 109.5 . .
Co1 O15 H15A 109.4 . .
Co1 O15 H15B 109.4 . .
H15A O15 H15B 109.5 . .
Co1 O15 H15C 109.6 . .
H15A O15 H15C 109.5 . .
H15B O15 H15C 109.5 . .
Co2 O16 H16A 109.3 . .
Co2 O16 H16B 109.3 . .
H16A O16 H16B 109.5 . .
Co2 O17 H17A 109.3 . .
Co2 O17 H17B 109.2 . .
H17A O17 H17B 109.5 . .
Co2 O18 H18A 109.3 . .
Co2 O18 H18B 109.3 . .
H18A O18 H18B 109.5 . .
Co2 O19 H19A 109.2 . .
Co2 O19 H19C 109.3 . .
H19A O19 H19C 109.5 . .
Co3 O20 H20A 109.4 . .
Co3 O20 H20C 109.2 . .
H20A O20 H20C 109.5 . .
Co3 O21 H21A 109.2 . .
Co3 O21 H21C 109.2 . .
H21A O21 H21C 109.5 . .
H28B O28 H28C 109.5 . .
H23D O23 H23C 109.5 . .
H24B O24 H24C 109.5 . .
H25A O25 H25C 109.5 . .
H26B O26 H26C 109.5 . .
H27B O27 H27C 109.5 . .
H22A O22 H22B 109.5 . .
H29A O29 H29B 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 O4 2.021(6) .
Ru1 O7 2.028(6) .
Ru1 O10 2.027(6) .
Ru1 O1 2.039(6) .
Ru1 Ru2 2.2588(11) .
Ru1 Cl1 2.565(3) .
Ru2 O2 2.005(6) .
Ru2 O5 2.020(6) .
Ru2 O8 2.024(6) .
Ru2 O11 2.029(6) .
Ru2 O13 2.374(7) .
Co1 O14 2.080(6) 2_666
Co1 O14 2.080(6) .
Co1 O15 2.079(7) 2_666
Co1 O15 2.079(7) .
Co1 O3 2.139(6) 2_666
Co1 O3 2.139(6) .
Co2 O17 2.074(7) .
Co2 O18 2.085(8) .
Co2 O16 2.088(7) .
Co2 O19 2.092(7) .
Co2 O6 2.105(6) .
Co2 O12 2.114(6) 1_445
Co3 O9 2.066(6) 2_755
Co3 O9 2.066(6) .
Co3 O21 2.101(7) .
Co3 O21 2.101(7) 2_755
Co3 O20 2.138(7) 2_755
Co3 O20 2.138(7) .
C1 O3 1.262(10) .
C1 O1 1.295(10) .
C1 O2 1.295(10) .
C2 O6 1.278(11) .
C2 O5 1.287(11) .
C2 O4 1.305(10) .
C3 O9 1.270(11) .
C3 O8 1.284(11) .
C3 O7 1.297(11) .
C4 O12 1.273(11) .
C4 O11 1.288(10) .
C4 O10 1.299(10) .
O12 Co2 2.114(6) 1_665
O14 H14A 0.8498 .
O14 H14C 0.8500 .
O15 H15A 0.8501 .
O15 H15B 0.8500 .
O15 H15C 0.8500 .
O16 H16A 0.8499 .
O16 H16B 0.8500 .
O17 H17A 0.8500 .
O17 H17B 0.8500 .
O18 H18A 0.8501 .
O18 H18B 0.8500 .
O19 H19A 0.8500 .
O19 H19C 0.8501 .
O20 H20A 0.8500 .
O20 H20C 0.8500 .
O21 H21A 0.8501 .
O21 H21C 0.8500 .
O28 H28B 0.9600 .
O28 H28C 0.9600 .
O23 H23D 0.9600 .
O23 H23C 0.9600 .
O24 H24B 0.9600 .
O24 H24C 0.9600 .
O25 H25A 0.9599 .
O25 H25C 0.9602 .
O26 H26B 0.9600 .
O26 H26C 0.9601 .
O27 H27B 0.9601 .
O27 H27C 0.9600 .
O22 H22A 0.9600 .
O22 H22B 0.9600 .
O29 H29A 0.9600 .
O29 H29B 0.9600 .
