#------------------------------------------------------------------------------
#$Date: 2016-03-05 11:33:00 +0200 (Sat, 05 Mar 2016) $
#$Revision: 177790 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/77/7037710.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_7037710
loop_
_publ_author_name
'Yang, Jian-Hui'
'Cheng, Ru-Mei'
'Jia, Yan-Yan'
'Jin, Jin'
'Yang, Bing-Bing'
'Cao, Zhi'
'Liu, Bin'
_publ_section_title
;
 Chlorine and temperature directed self-assembly of Mg-Ru2(ii,iii)
 carbonates and particle size dependent magnetic properties.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2945
_journal_page_last               2954
_journal_paper_doi               10.1039/c5dt04463d
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C4 H10 K Mg O18 Ru2, 4(O)'
_chemical_formula_sum            'C4 H10 K Mg O22 Ru2'
_chemical_formula_weight         675.67
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-05-30 deposited with the CCDC.
2015-12-21 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 109.77(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.6603(19)
_cell_length_b                   9.6213(19)
_cell_length_c                   11.168(2)
_cell_measurement_temperature    293(2)
_cell_volume                     976.8(4)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0427
_diffrn_reflns_av_sigmaI/netI    0.0589
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10316
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    1.896
_exptl_absorpt_correction_T_max  0.9631
_exptl_absorpt_correction_T_min  0.8479
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadab
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    2.297
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             658
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.598
_refine_diff_density_min         -0.686
_refine_diff_density_rms         0.130
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.72(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4463
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0387
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0284P)²+1.4126P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0773
_refine_ls_wR_factor_ref         0.0798
_reflns_number_gt                4022
_reflns_number_total             4463
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt04463d2.cif
_cod_data_source_block           mgruco3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7037708--7037711.cif.
;
_cod_original_cell_volume        976.8(3)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7037710
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, 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 0.65292(5) 0.18257(4) 1.02141(4) 0.01041(13) Uani 1 1 d .
Ru2 Ru 0.85287(6) 0.08271(4) 0.99516(5) 0.01068(13) Uani 1 1 d .
Mg1 Mg 0.6929(2) 0.3400(2) 0.5505(2) 0.0195(5) Uani 1 1 d .
K1 K 0.9260(2) -0.2652(2) 1.18057(16) 0.0270(4) Uani 1 1 d .
C1 C 0.6409(7) 0.1735(8) 0.7581(5) 0.0151(13) Uani 1 1 d .
C2 C 0.6180(9) -0.1160(8) 0.9765(7) 0.0141(16) Uani 1 1 d .
C3 C 0.8804(7) 0.1178(7) 1.2639(6) 0.0158(15) Uani 1 1 d .
C4 C 0.8860(8) 0.3809(8) 1.0301(6) 0.0140(15) Uani 1 1 d .
O1 O 0.5636(5) 0.2076(6) 0.8295(4) 0.0164(12) Uani 1 1 d .
O2 O 0.7656(5) 0.1132(5) 0.8045(4) 0.0157(12) Uani 1 1 d .
O3 O 0.5901(5) 0.2045(5) 0.6401(4) 0.0199(10) Uani 1 1 d .
O4 O 0.5531(5) -0.0054(5) 1.0017(4) 0.0164(11) Uani 1 1 d .
O5 O 0.7537(5) -0.1044(5) 0.9770(4) 0.0147(11) Uani 1 1 d .
O6 O 0.5565(6) -0.2311(6) 0.9569(5) 0.0215(12) Uani 1 1 d .
O7 O 0.7447(5) 0.1627(6) 1.2140(4) 0.0176(12) Uani 1 1 d .
O8 O 0.9406(5) 0.0603(6) 1.1865(4) 0.0194(13) Uani 1 1 d .
O9 O 0.9502(5) 0.1296(5) 1.3787(4) 0.0296(12) Uani 1 1 d .
O10 O 0.7543(5) 0.3699(5) 1.0399(4) 0.0155(11) Uani 1 1 d .
O11 O 0.9524(5) 0.2710(5) 1.0110(4) 0.0162(11) Uani 1 1 d .
O12 O 0.9446(6) 0.5003(6) 1.0419(5) 0.0223(13) Uani 1 1 d .
O13 O 0.8583(5) 0.1870(5) 0.5759(4) 0.0278(10) Uani 1 1 d .
H13A H 0.9455 0.2300 0.5701 0.042 Uiso 1 1 d R
H13B H 0.8241 0.1176 0.5108 0.042 Uiso 1 1 d R
O14 O 0.5844(5) 0.2669(6) 0.3716(4) 0.0331(12) Uani 1 1 d .
H14A H 0.4970 0.3210 0.3336 0.050 Uiso 1 1 d R
H14B H 0.6472 0.2749 0.3212 0.050 Uiso 1 1 d R
O15 O 0.5193(5) 0.4785(6) 0.5273(5) 0.0326(12) Uani 1 1 d .
H15A H 0.5498 0.5704 0.5137 0.049 Uiso 1 1 d R
H15B H 0.4924 0.4778 0.6025 0.049 Uiso 1 1 d R
O16 O 0.7993(5) 0.4258(6) 0.7278(4) 0.0226(12) Uani 1 1 d .
H16A H 0.7425 0.5025 0.7410 0.034 Uiso 1 1 d R
H16B H 0.8947 0.4582 0.7316 0.034 Uiso 1 1 d R
O17 O 0.8135(5) 0.4690(6) 0.4760(4) 0.0372(13) Uani 1 1 d .
H17A H 0.8977 0.4818 0.5318 0.045 Uiso 1 1 d R
H17B H 0.8245 0.4260 0.4022 0.056 Uiso 1 1 d R
O18 O 0.7248(5) -0.4525(5) 1.2265(4) 0.0290(12) Uani 1 1 d .
O19 O 0.7031(7) -0.1339(7) 1.2961(6) 0.0522(18) Uani 1 1 d .
O20 O 0.5881(7) 0.5295(6) 0.8120(5) 0.0321(14) Uani 1 1 d .
O21 O 0.1497(6) 0.3837(7) 0.4346(6) 0.0514(16) Uani 1 1 d .
O22 O 0.2878(6) 0.2767(7) 0.2698(5) 0.0452(15) Uani 1 1 d .
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'
Mg Mg 0.0486 0.0363 '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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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'
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 O10 179.33(19) . .
O4 Ru1 O1 88.5(2) . .
O10 Ru1 O1 91.2(2) . .
O4 Ru1 O7 93.0(2) . .
O10 Ru1 O7 87.3(2) . .
O1 Ru1 O7 178.5(2) . .
O4 Ru1 Ru2 90.17(14) . .
O10 Ru1 Ru2 89.23(13) . .
O1 Ru1 Ru2 89.44(14) . .
O7 Ru1 Ru2 90.66(14) . .
O4 Ru1 O6 86.0(2) . 2_657
O10 Ru1 O6 94.64(19) . 2_657
O1 Ru1 O6 89.63(19) . 2_657
O7 Ru1 O6 90.38(19) . 2_657
Ru2 Ru1 O6 176.04(14) . 2_657
O5 Ru2 O8 91.5(2) . .
O5 Ru2 O2 90.52(19) . .
O8 Ru2 O2 177.8(2) . .
O5 Ru2 O11 179.27(18) . .
O8 Ru2 O11 89.2(2) . .
O2 Ru2 O11 88.8(2) . .
O5 Ru2 Ru1 89.70(12) . .
O8 Ru2 Ru1 88.81(14) . .
O2 Ru2 Ru1 90.28(14) . .
O11 Ru2 Ru1 90.56(14) . .
O5 Ru2 O12 94.54(19) . 2_747
O8 Ru2 O12 94.37(19) . 2_747
O2 Ru2 O12 86.39(19) . 2_747
O11 Ru2 O12 85.2(2) . 2_747
Ru1 Ru2 O12 174.62(13) . 2_747
O5 Ru2 K1 130.29(13) . 2_757
O8 Ru2 K1 119.77(16) . 2_757
O2 Ru2 K1 59.34(14) . 2_757
O11 Ru2 K1 49.07(13) . 2_757
Ru1 Ru2 K1 125.33(4) . 2_757
O12 Ru2 K1 49.30(14) 2_747 2_757
O5 Ru2 K1 43.68(13) . .
O8 Ru2 K1 53.74(18) . .
O2 Ru2 K1 128.45(15) . .
O11 Ru2 K1 136.81(14) . .
Ru1 Ru2 K1 107.87(4) . .
O12 Ru2 K1 77.50(14) 2_747 .
K1 Ru2 K1 126.75(3) 2_757 .
O14 Mg1 O17 89.2(2) . .
O14 Mg1 O16 176.6(2) . .
O17 Mg1 O16 88.9(2) . .
O14 Mg1 O3 94.8(2) . .
O17 Mg1 O3 174.4(2) . .
O16 Mg1 O3 87.3(2) . .
O14 Mg1 O15 88.5(2) . .
O17 Mg1 O15 96.0(2) . .
O16 Mg1 O15 89.0(2) . .
O3 Mg1 O15 88.0(2) . .
O14 Mg1 O13 90.3(2) . .
O17 Mg1 O13 88.2(2) . .
O16 Mg1 O13 92.4(2) . .
O3 Mg1 O13 87.79(19) . .
O15 Mg1 O13 175.5(2) . .
O14 Mg1 K1 133.06(17) . 2_757
O17 Mg1 K1 87.32(16) . 2_757
O16 Mg1 K1 49.59(15) . 2_757
O3 Mg1 K1 87.06(13) . 2_757
O15 Mg1 K1 138.45(16) . 2_757
O13 Mg1 K1 42.78(13) . 2_757
O12 K1 O5 97.44(16) 1_545 .
O12 K1 O11 63.24(15) 1_545 2_747
O5 K1 O11 66.13(14) . 2_747
O12 K1 O18 76.18(15) 1_545 .
O5 K1 O18 104.17(16) . .
O11 K1 O18 135.54(16) 2_747 .
O12 K1 O13 103.68(17) 1_545 2_747
O5 K1 O13 155.54(16) . 2_747
O11 K1 O13 112.98(15) 2_747 2_747
O18 K1 O13 92.85(15) . 2_747
O12 K1 O16 117.09(16) 1_545 2_747
O5 K1 O16 98.54(14) . 2_747
O11 K1 O16 69.15(15) 2_747 2_747
O18 K1 O16 152.00(15) . 2_747
O13 K1 O16 60.85(13) 2_747 2_747
O12 K1 O19 137.91(17) 1_545 .
O5 K1 O19 78.92(15) . .
O11 K1 O19 142.53(17) 2_747 .
O18 K1 O19 64.55(16) . .
O13 K1 O19 93.15(15) 2_747 .
O16 K1 O19 104.85(17) 2_747 .
O12 K1 O8 144.35(15) 1_545 .
O5 K1 O8 58.19(13) . .
O11 K1 O8 82.18(15) 2_747 .
O18 K1 O8 131.54(16) . .
O13 K1 O8 97.36(14) 2_747 .
O16 K1 O8 51.26(14) 2_747 .
O19 K1 O8 67.66(15) . .
O12 K1 O2 59.29(15) 1_545 2_747
O5 K1 O2 122.82(13) . 2_747
O11 K1 O2 56.71(14) 2_747 2_747
O18 K1 O2 116.73(14) . 2_747
O13 K1 O2 61.07(13) 2_747 2_747
O16 K1 O2 60.98(14) 2_747 2_747
O19 K1 O2 153.98(15) . 2_747
O8 K1 O2 109.57(15) . 2_747
O12 K1 C2 100.17(18) 1_545 .
O5 K1 C2 21.85(14) . .
O11 K1 C2 86.17(15) 2_747 .
O18 K1 C2 83.74(17) . .
O13 K1 C2 154.34(17) 2_747 .
O16 K1 C2 115.40(17) 2_747 .
O19 K1 C2 62.39(16) . .
O8 K1 C2 67.33(16) . .
O2 K1 C2 142.25(14) 2_747 .
O12 K1 Ru2 38.39(11) 1_545 2_747
O5 K1 Ru2 94.61(10) . 2_747
O11 K1 Ru2 33.36(11) 2_747 2_747
O18 K1 Ru2 113.88(11) . 2_747
O13 K1 Ru2 94.36(11) 2_747 2_747
O16 K1 Ru2 79.89(10) 2_747 2_747
O19 K1 Ru2 172.41(12) . 2_747
O8 K1 Ru2 112.37(11) . 2_747
O2 K1 Ru2 33.62(8) 2_747 2_747
C2 K1 Ru2 110.32(12) . 2_747
O12 K1 Ru2 116.01(12) 1_545 .
O5 K1 Ru2 29.98(10) . .
O11 K1 Ru2 61.97(11) 2_747 .
O18 K1 Ru2 129.57(12) . .
O13 K1 Ru2 126.31(11) 2_747 .
O16 K1 Ru2 69.25(10) 2_747 .
O19 K1 Ru2 81.08(13) . .
O8 K1 Ru2 31.42(8) . .
O2 K1 Ru2 110.32(10) 2_747 .
C2 K1 Ru2 46.82(13) . .
Ru2 K1 Ru2 95.33(4) 2_747 .
O3 C1 O2 120.3(6) . .
O3 C1 O1 118.1(6) . .
O2 C1 O1 121.5(5) . .
O6 C2 O4 121.7(6) . .
O6 C2 O5 119.6(7) . .
O4 C2 O5 118.6(7) . .
O6 C2 K1 90.0(5) . .
O4 C2 K1 124.9(5) . .
O5 C2 K1 52.1(3) . .
O9 C3 O7 121.8(6) . .
O9 C3 O8 120.9(6) . .
O7 C3 O8 117.4(5) . .
O12 C4 O11 122.0(6) . .
O12 C4 O10 118.3(7) . .
O11 C4 O10 119.7(7) . .
C1 O1 Ru1 119.1(4) . .
C1 O2 Ru2 119.4(4) . .
C1 O2 K1 126.7(4) . 2_757
Ru2 O2 K1 87.04(17) . 2_757
C1 O3 Mg1 124.2(4) . .
C2 O4 Ru1 120.1(4) . .
C2 O5 Ru2 121.0(5) . .
C2 O5 K1 106.0(4) . .
Ru2 O5 K1 106.34(17) . .
C2 O6 Ru1 134.2(5) . 2_647
C3 O7 Ru1 119.6(4) . .
C3 O8 Ru2 121.9(4) . .
C3 O8 K1 114.0(4) . .
Ru2 O8 K1 94.8(2) . .
C4 O10 Ru1 120.6(5) . .
C4 O11 Ru2 119.8(4) . .
C4 O11 K1 126.2(4) . 2_757
Ru2 O11 K1 97.57(18) . 2_757
C4 O12 Ru2 132.7(5) . 2_757
C4 O12 K1 133.1(4) . 1_565
Ru2 O12 K1 92.32(19) 2_757 1_565
Mg1 O13 K1 106.88(18) . 2_757
Mg1 O13 H13A 109.3 . .
K1 O13 H13A 67.6 2_757 .
Mg1 O13 H13B 109.3 . .
K1 O13 H13B 142.1 2_757 .
H13A O13 H13B 109.5 . .
Mg1 O14 H14A 109.3 . .
Mg1 O14 H14B 109.2 . .
H14A O14 H14B 109.5 . .
Mg1 O15 H15A 109.3 . .
Mg1 O15 H15B 109.3 . .
H15A O15 H15B 109.5 . .
Mg1 O16 K1 99.9(2) . 2_757
Mg1 O16 H16A 109.2 . .
K1 O16 H16A 150.9 2_757 .
Mg1 O16 H16B 109.3 . .
K1 O16 H16B 58.4 2_757 .
H16A O16 H16B 109.5 . .
Mg1 O17 H17A 108.9 . .
Mg1 O17 H17B 109.2 . .
H17A O17 H17B 109.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 O4 2.026(5) .
Ru1 O10 2.028(5) .
Ru1 O1 2.036(4) .
Ru1 O7 2.039(4) .
Ru1 Ru2 2.2635(7) .
Ru1 O6 2.274(5) 2_657
Ru2 O5 2.017(5) .
Ru2 O8 2.026(4) .
Ru2 O2 2.029(4) .
Ru2 O11 2.030(5) .
Ru2 O12 2.275(5) 2_747
Ru2 K1 3.660(2) 2_757
Ru2 K1 3.873(2) .
Mg1 O14 2.042(5) .
Mg1 O17 2.060(5) .
Mg1 O16 2.069(5) .
Mg1 O3 2.088(5) .
Mg1 O15 2.089(5) .
Mg1 O13 2.119(5) .
Mg1 K1 4.015(3) 2_757
K1 O12 2.777(5) 1_545
K1 O5 2.787(5) .
K1 O11 2.789(5) 2_747
K1 O18 2.822(5) .
K1 O13 2.849(5) 2_747
K1 O16 3.103(5) 2_747
K1 O19 3.126(7) .
K1 O8 3.134(6) .
K1 O2 3.153(5) 2_747
K1 C2 3.394(8) .
K1 Ru2 3.660(2) 2_747
C1 O3 1.276(7) .
C1 O2 1.278(8) .
C1 O1 1.305(8) .
C2 O6 1.241(9) .
C2 O4 1.314(9) .
C2 O5 1.314(8) .
C3 O9 1.236(7) .
C3 O7 1.312(8) .
C3 O8 1.316(8) .
C4 O12 1.269(9) .
C4 O11 1.292(9) .
C4 O10 1.317(8) .
O2 K1 3.153(5) 2_757
O6 Ru1 2.274(5) 2_647
O11 K1 2.789(5) 2_757
O12 Ru2 2.275(5) 2_757
O12 K1 2.777(5) 1_565
O13 K1 2.849(5) 2_757
O13 H13A 0.9600 .
O13 H13B 0.9599 .
O14 H14A 0.9600 .
O14 H14B 0.9600 .
O15 H15A 0.9600 .
O15 H15B 0.9599 .
O16 K1 3.103(5) 2_757
O16 H16A 0.9599 .
O16 H16B 0.9601 .
O17 H17A 0.8500 .
O17 H17B 0.9600 .
