#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:21:41 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180431 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/00/7210055.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_7210055
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
'4(C2 H10 Co O11 Ru), 4(C2 H8 Br Co O10 Ru), 21(O2)'
_chemical_formula_sum            'C16 H72 Br4 Co8 O106 Ru8'
_chemical_formula_weight         3560.38
_chemical_name_systematic
;
?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.26(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   15.064(3)
_cell_length_b                   16.143(3)
_cell_length_c                   10.759(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2574.5(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'APEX II CCD'
_diffrn_measurement_method       'ω-π 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  0.0843
_diffrn_reflns_av_sigmaI/netI    0.0632
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10928
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    4.074
_exptl_absorpt_correction_T_max  0.6195
_exptl_absorpt_correction_T_min  0.4963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.296
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1724
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_refine_diff_density_max         2.698
_refine_diff_density_min         -1.136
_refine_diff_density_rms         0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         2361
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0513
_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)+(0.0464P)²+34.2006P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1145
_refine_ls_wR_factor_ref         0.1227
_reflns_number_gt                1932
_reflns_number_total             2361
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce00071k.txt
_cod_data_source_block           corubr
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               7210055
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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 0.04479(6) 0.5000 0.09753(8) 0.0137(2) Uani 1 2 d S
Ru2 Ru 0.01907(6) 0.0000 0.40307(8) 0.0152(2) Uani 1 2 d S
Co1 Co 0.2500 0.2500 0.0000 0.0217(4) Uani 1 2 d S
Co2 Co 0.2500 0.2500 0.5000 0.0201(4) Uani 1 2 d S
Br3 Br 0.16032(9) 0.5000 0.32359(12) 0.0306(3) Uani 1 2 d S
C1 C 0.0980(5) 0.3772(5) -0.0715(7) 0.0199(18) Uani 1 1 d .
C2 C 0.1198(5) 0.1202(5) 0.5707(7) 0.0198(18) Uani 1 1 d .
O1 O 0.1207(4) 0.4098(3) 0.0386(5) 0.0216(13) Uani 1 1 d .
O2 O 0.1382(4) 0.3138(4) -0.1019(5) 0.0282(14) Uani 1 1 d .
O3 O 0.0323(4) 0.4086(3) -0.1533(5) 0.0200(12) Uani 1 1 d .
O4 O 0.1129(4) 0.0888(3) 0.4584(5) 0.0221(13) Uani 1 1 d .
O5 O 0.1736(4) 0.1795(3) 0.6054(5) 0.0240(13) Uani 1 1 d .
O6 O 0.0728(4) 0.0901(3) 0.6505(5) 0.0210(12) Uani 1 1 d .
O7 O 0.0493(6) 0.0000 0.1954(8) 0.040(2) Uani 1 2 d S
H7A H 0.0112 -0.0398 0.1453 0.061 Uiso 0.50 1 d PR
H7B H 0.1114 -0.0143 0.1972 0.061 Uiso 0.50 1 d PR
O8 O 0.1738(4) 0.1860(4) 0.1153(6) 0.0400(17) Uani 1 1 d .
H8A H 0.2132 0.1510 0.1729 0.060 Uiso 1 1 d R
H8C H 0.1450 0.2251 0.1622 0.060 Uiso 1 1 d R
O9 O 0.2210(4) 0.1567(4) -0.1370(5) 0.0305(15) Uani 1 1 d .
H9B H 0.1569 0.1530 -0.1641 0.046 Uiso 1 1 d R
H9C H 0.2436 0.1048 -0.1012 0.046 Uiso 1 1 d R
O10 O 0.2574(4) 0.1518(4) 0.3705(5) 0.0261(13) Uani 1 1 d .
H10A H 0.3081 0.1172 0.4026 0.039 Uiso 1 1 d R
H10C H 0.2030 0.1197 0.3605 0.039 Uiso 1 1 d R
O11 O 0.1360(4) 0.2967(4) 0.3817(6) 0.0360(16) Uani 1 1 d .
H11A H 0.1158 0.3456 0.4190 0.054 Uiso 1 1 d R
H11B H 0.0891 0.2557 0.3716 0.054 Uiso 1 1 d R
O12 O 0.4263(4) 0.0877(4) 0.3941(6) 0.0420(17) Uani 1 1 d .
O13 O 0.0094(4) 0.2137(4) 0.2108(7) 0.0464(19) Uani 1 1 d .
O14 O 0.8695(9) 0.0000 0.0608(15) 0.095(5) Uani 1 2 d S
O15 O 0.2341(19) 0.0000 0.171(2) 0.077(8) Uani 0.50 2 d SP
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'
Br Br -0.2901 2.4595 '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'
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
O1 Ru1 O1 92.1(3) 6_565 .
O1 Ru1 O3 178.9(2) 6_565 2
O1 Ru1 O3 87.4(2) . 2
O1 Ru1 O3 87.4(2) 6_565 5_565
O1 Ru1 O3 178.9(2) . 5_565
O3 Ru1 O3 93.0(3) 2 5_565
O1 Ru1 Ru1 89.21(15) 6_565 5_565
O1 Ru1 Ru1 89.21(15) . 5_565
O3 Ru1 Ru1 89.79(15) 2 5_565
O3 Ru1 Ru1 89.79(15) 5_565 5_565
O1 Ru1 Br3 88.46(15) 6_565 .
O1 Ru1 Br3 88.46(15) . .
O3 Ru1 Br3 92.52(15) 2 .
O3 Ru1 Br3 92.52(15) 5_565 .
Ru1 Ru1 Br3 176.64(7) 5_565 .
O6 Ru2 O6 92.2(3) 5_556 2_556
O6 Ru2 O4 178.9(2) 5_556 .
O6 Ru2 O4 88.9(2) 2_556 .
O6 Ru2 O4 88.9(2) 5_556 6
O6 Ru2 O4 178.9(2) 2_556 6
O4 Ru2 O4 90.0(3) . 6
O6 Ru2 Ru2 89.41(16) 5_556 5_556
O6 Ru2 Ru2 89.41(16) 2_556 5_556
O4 Ru2 Ru2 90.44(16) . 5_556
O4 Ru2 Ru2 90.44(16) 6 5_556
O6 Ru2 O7 88.1(2) 5_556 .
O6 Ru2 O7 88.1(2) 2_556 .
O4 Ru2 O7 92.1(2) . .
O4 Ru2 O7 92.1(2) 6 .
Ru2 Ru2 O7 176.5(2) 5_556 .
O9 Co1 O9 180.0(3) . 7
O9 Co1 O8 90.3(3) . 7
O9 Co1 O8 89.7(3) 7 7
O9 Co1 O8 89.7(3) . .
O9 Co1 O8 90.3(3) 7 .
O8 Co1 O8 180.0(4) 7 .
O9 Co1 O2 86.5(2) . .
O9 Co1 O2 93.5(2) 7 .
O8 Co1 O2 85.5(2) 7 .
O8 Co1 O2 94.5(2) . .
O9 Co1 O2 93.5(2) . 7
O9 Co1 O2 86.5(2) 7 7
O8 Co1 O2 94.5(2) 7 7
O8 Co1 O2 85.5(2) . 7
O2 Co1 O2 180.0(4) . 7
O11 Co2 O11 180.000(1) 7_556 .
O11 Co2 O5 93.1(2) 7_556 7_556
O11 Co2 O5 86.9(2) . 7_556
O11 Co2 O5 86.9(2) 7_556 .
O11 Co2 O5 93.1(2) . .
O5 Co2 O5 180.0(3) 7_556 .
O11 Co2 O10 89.8(2) 7_556 .
O11 Co2 O10 90.2(2) . .
O5 Co2 O10 87.2(2) 7_556 .
O5 Co2 O10 92.8(2) . .
O11 Co2 O10 90.2(2) 7_556 7_556
O11 Co2 O10 89.8(2) . 7_556
O5 Co2 O10 92.8(2) 7_556 7_556
O5 Co2 O10 87.2(2) . 7_556
O10 Co2 O10 180.0(2) . 7_556
O2 C1 O1 120.6(7) . .
O2 C1 O3 118.8(7) . .
O1 C1 O3 120.5(7) . .
O5 C2 O4 120.7(8) . .
O5 C2 O6 118.9(7) . .
O4 C2 O6 120.4(7) . .
C1 O1 Ru1 120.8(5) . .
C1 O2 Co1 129.6(5) . .
C1 O3 Ru1 119.2(5) . 5_565
C2 O4 Ru2 119.1(5) . .
C2 O5 Co2 129.6(5) . .
C2 O6 Ru2 120.4(5) . 5_556
Ru2 O7 H7A 109.5 . .
Ru2 O7 H7B 109.4 . .
H7A O7 H7B 109.5 . .
Co1 O8 H8A 109.3 . .
Co1 O8 H8C 109.4 . .
H8A O8 H8C 109.5 . .
Co1 O9 H9B 109.3 . .
Co1 O9 H9C 109.3 . .
H9B O9 H9C 109.5 . .
Co2 O10 H10A 109.3 . .
Co2 O10 H10C 109.4 . .
H10A O10 H10C 109.5 . .
Co2 O11 H11A 109.3 . .
Co2 O11 H11B 109.3 . .
H11A O11 H11B 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 O1 2.022(5) 6_565
Ru1 O1 2.022(5) .
Ru1 O3 2.033(5) 2
Ru1 O3 2.033(5) 5_565
Ru1 Ru1 2.2838(18) 5_565
Ru1 Br3 2.7269(17) .
Ru2 O6 2.019(5) 5_556
Ru2 O6 2.019(5) 2_556
Ru2 O4 2.026(5) .
Ru2 O4 2.026(5) 6
Ru2 Ru2 2.2599(18) 5_556
Ru2 O7 2.359(9) .
Co1 O9 2.098(5) .
Co1 O9 2.098(5) 7
Co1 O8 2.105(6) 7
Co1 O8 2.105(6) .
Co1 O2 2.107(5) .
Co1 O2 2.107(5) 7
Co2 O11 2.087(6) 7_556
Co2 O11 2.087(6) .
Co2 O5 2.090(5) 7_556
Co2 O5 2.090(5) .
Co2 O10 2.126(6) .
Co2 O10 2.126(6) 7_556
C1 O2 1.263(9) .
C1 O1 1.285(9) .
C1 O3 1.304(9) .
C2 O5 1.267(9) .
C2 O4 1.298(9) .
C2 O6 1.301(10) .
O3 Ru1 2.033(5) 5_565
O6 Ru2 2.019(5) 5_556
O7 H7A 0.9600 .
O7 H7B 0.9600 .
O8 H8A 0.9600 .
O8 H8C 0.9600 .
O9 H9B 0.9600 .
O9 H9C 0.9600 .
O10 H10A 0.9600 .
O10 H10C 0.9600 .
O11 H11A 0.9600 .
O11 H11B 0.9600 .
