#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:25:55 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180434 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/03/7210344.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_7210344
loop_
_publ_author_name
'Hu, Dong-Hua'
'Sun, Chun-Yi'
'Liu, Fu-Hong'
'Qin, Chao'
'Wang, Xin-Long'
'Su, Zhong-Min'
_publ_section_title
;
 A series of coordination complexes based on unsymmetrical
 multicarboxylate ligands: syntheses, structures and properties
;
_journal_issue                   34
_journal_name_full               CrystEngComm
_journal_page_first              6769
_journal_paper_doi               10.1039/c3ce40782a
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C30 H34 Co3 N2 O16'
_chemical_formula_weight         855.38
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 119.611(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   26.884(5)
_cell_length_b                   6.861(5)
_cell_length_c                   20.315(5)
_cell_measurement_reflns_used    7655
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.74
_cell_volume                     3258(3)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       'ω 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  0.0287
_diffrn_reflns_av_sigmaI/netI    0.0357
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            7655
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    1.591
_exptl_absorpt_correction_T_max  0.7014
_exptl_absorpt_correction_T_min  0.6825
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.744
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1748
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.740
_refine_diff_density_min         -0.677
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       0.00015(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         2846
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0397
_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)+(0.0567P)²+11.4019P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0984
_refine_ls_wR_factor_ref         0.1083
_reflns_number_gt                2290
_reflns_number_total             2846
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40782a.txt
_cod_data_source_block           www
_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_H-M      C2/c
_cod_database_code               7210344
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_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
C1 C 0.07913(17) 0.3312(6) 0.8607(2) 0.0296(9) Uani 1 1 d .
C2 C 0.07305(19) 0.4962(7) 0.8204(3) 0.0366(10) Uani 1 1 d .
H2A H 0.0499 0.5965 0.8208 0.044 Uiso 1 1 calc R
C3 C 0.1011(2) 0.5173(7) 0.7785(3) 0.0402(11) Uani 1 1 d .
H3A H 0.0961 0.6296 0.7502 0.048 Uiso 1 1 calc R
C4 C 0.13622(17) 0.3697(6) 0.7794(2) 0.0301(9) Uani 1 1 d .
C5 C 0.1418(2) 0.2021(7) 0.8182(3) 0.0408(11) Uani 1 1 d .
H5A H 0.1647 0.1016 0.8173 0.049 Uiso 1 1 calc R
C6 C 0.1137(2) 0.1814(7) 0.8583(3) 0.0393(11) Uani 1 1 d .
H6A H 0.1175 0.0661 0.8845 0.047 Uiso 1 1 calc R
C7 C 0.05215(17) 0.3070(6) 0.9093(2) 0.0284(9) Uani 1 1 d .
C8 C 0.22531(19) 0.5202(7) 0.6996(3) 0.0445(12) Uani 1 1 d .
H8A H 0.2577 0.4929 0.7483 0.067 Uiso 1 1 calc R
H8B H 0.2321 0.6380 0.6797 0.067 Uiso 1 1 calc R
H8C H 0.2196 0.4142 0.6658 0.067 Uiso 1 1 calc R
C9 C 0.17215(17) 0.5451(6) 0.7076(3) 0.0336(10) Uani 1 1 d .
H9A H 0.1785 0.6541 0.7421 0.040 Uiso 1 1 calc R
C10 C 0.11950(16) 0.5910(6) 0.6306(2) 0.0249(8) Uani 1 1 d .
C11 C 0.13792(19) 1.2591(7) 0.5047(3) 0.0432(12) Uani 1 1 d .
H11A H 0.1056 1.3361 0.4897 0.052 Uiso 1 1 calc R
C12 C 0.17994(19) 1.3264(7) 0.4903(3) 0.0460(13) Uani 1 1 d .
H12A H 0.1756 1.4472 0.4674 0.055 Uiso 1 1 calc R
C13 C 0.22755(16) 1.2188(6) 0.5091(2) 0.0295(9) Uani 1 1 d .
C14 C 0.2312(2) 1.0458(8) 0.5452(4) 0.073(2) Uani 1 1 d .
H14A H 0.2630 0.9659 0.5603 0.088 Uiso 1 1 calc R
C15 C 0.1883(2) 0.9898(8) 0.5592(4) 0.071(2) Uani 1 1 d .
H15A H 0.1926 0.8730 0.5847 0.085 Uiso 1 1 calc R
Co1 Co 0.0000 0.5000 0.5000 0.0196(2) Uani 1 2 d S
Co2 Co 0.06409(2) 0.96221(7) 0.53436(3) 0.02181(17) Uani 1 1 d .
N1 N 0.14086(14) 1.0928(5) 0.5384(2) 0.0306(8) Uani 1 1 d .
O1 O 0.04966(13) 0.1336(4) 0.92942(17) 0.0356(7) Uani 1 1 d .
O2 O 0.03470(12) 0.4536(4) 0.92805(16) 0.0303(7) Uani 1 1 d .
O3 O 0.16678(12) 0.3723(4) 0.74128(17) 0.0363(7) Uani 1 1 d .
O4 O 0.07921(12) 0.4721(4) 0.60220(15) 0.0293(6) Uani 1 1 d .
O5 O 0.12208(12) 0.7497(4) 0.60316(19) 0.0411(8) Uani 1 1 d .
O6 O -0.00686(10) 0.8019(3) 0.52187(15) 0.0213(6) Uani 1 1 d .
H5 H 0.0046 0.7946 0.5690 0.026 Uiso 1 1 d R
O1W O 0.07795(14) 1.0874(4) 0.63646(17) 0.0387(7) Uani 1 1 d .
H1 H 0.0628 1.0792 0.6644 0.046 Uiso 1 1 d R
H2 H 0.1123 1.0670 0.6710 0.046 Uiso 1 1 d R
O2W O -0.0108(3) -0.0916(10) 0.8097(4) 0.129(2) 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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
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
C2 C1 C6 118.3(4) . .
C2 C1 C7 122.5(4) . .
C6 C1 C7 119.2(4) . .
C1 C2 C3 120.9(4) . .
C1 C2 H2A 119.6 . .
C3 C2 H2A 119.6 . .
C4 C3 C2 119.2(4) . .
C4 C3 H3A 120.4 . .
C2 C3 H3A 120.4 . .
C5 C4 C3 120.5(4) . .
C5 C4 O3 114.3(4) . .
C3 C4 O3 125.2(4) . .
C4 C5 C6 120.0(4) . .
C4 C5 H5A 120.0 . .
C6 C5 H5A 120.0 . .
C5 C6 C1 121.1(4) . .
C5 C6 H6A 119.5 . .
C1 C6 H6A 119.5 . .
O2 C7 O1 124.7(4) . .
O2 C7 C1 119.4(4) . .
O1 C7 C1 115.9(3) . .
C9 C8 H8A 109.5 . .
C9 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C9 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
O3 C9 C8 106.5(3) . .
O3 C9 C10 113.7(3) . .
C8 C9 C10 110.8(4) . .
O3 C9 H9A 108.6 . .
C8 C9 H9A 108.6 . .
C10 C9 H9A 108.6 . .
O5 C10 O4 126.5(4) . .
O5 C10 C9 114.2(4) . .
O4 C10 C9 119.3(3) . .
N1 C11 C12 123.8(4) . .
N1 C11 H11A 118.1 . .
C12 C11 H11A 118.1 . .
C13 C12 C11 121.0(4) . .
C13 C12 H12A 119.5 . .
C11 C12 H12A 119.5 . .
C12 C13 C14 115.4(4) . .
C12 C13 C13 122.7(5) . 7_576
C14 C13 C13 121.9(5) . 7_576
C13 C14 C15 120.4(4) . .
C13 C14 H14A 119.8 . .
C15 C14 H14A 119.8 . .
N1 C15 C14 123.9(4) . .
N1 C15 H15A 118.0 . .
C14 C15 H15A 118.0 . .
O2 Co1 O2 180.000(1) 2_556 6_565
O2 Co1 O4 83.23(11) 2_556 .
O2 Co1 O4 96.77(11) 6_565 .
O2 Co1 O4 96.77(11) 2_556 5_566
O2 Co1 O4 83.23(11) 6_565 5_566
O4 Co1 O4 180.000(1) . 5_566
O2 Co1 O6 83.67(10) 2_556 .
O2 Co1 O6 96.33(10) 6_565 .
O4 Co1 O6 91.83(10) . .
O4 Co1 O6 88.17(10) 5_566 .
O2 Co1 O6 96.33(10) 2_556 5_566
O2 Co1 O6 83.67(10) 6_565 5_566
O4 Co1 O6 88.17(10) . 5_566
O4 Co1 O6 91.83(10) 5_566 5_566
O6 Co1 O6 180.000(1) . 5_566
O1 Co2 O5 99.51(13) 6_565 .
O1 Co2 O1W 174.33(12) 6_565 .
O5 Co2 O1W 85.13(13) . .
O1 Co2 O6 90.70(11) 6_565 .
O5 Co2 O6 92.77(11) . .
O1W Co2 O6 92.34(11) . .
O1 Co2 O6 88.34(11) 6_565 5_576
O5 Co2 O6 172.12(12) . 5_576
O1W Co2 O6 87.00(11) . 5_576
O6 Co2 O6 87.76(10) . 5_576
O1 Co2 N1 82.18(13) 6_565 .
O5 Co2 N1 83.32(12) . .
O1W Co2 N1 95.20(13) . .
O6 Co2 N1 171.17(12) . .
O6 Co2 N1 97.20(12) 5_576 .
C11 N1 C15 115.4(4) . .
C11 N1 Co2 121.2(3) . .
C15 N1 Co2 121.8(3) . .
C7 O1 Co2 127.9(3) . 6_566
C7 O2 Co1 134.1(3) . 2_556
C4 O3 C9 121.0(3) . .
C10 O4 Co1 128.0(3) . .
C10 O5 Co2 136.4(3) . .
Co2 O6 Co2 92.24(10) . 5_576
Co2 O6 Co1 111.33(11) . .
Co2 O6 Co1 137.25(13) 5_576 .
Co2 O6 H5 95.3 . .
Co2 O6 H5 114.3 5_576 .
Co1 O6 H5 99.0 . .
Co2 O1W H1 136.3 . .
Co2 O1W H2 109.7 . .
H1 O1W H2 97.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.358(6) .
C1 C6 1.402(6) .
C1 C7 1.495(5) .
C2 C3 1.396(6) .
C2 H2A 0.9300 .
C3 C4 1.379(6) .
C3 H3A 0.9300 .
C4 C5 1.360(6) .
C4 O3 1.379(5) .
C5 C6 1.365(6) .
C5 H5A 0.9300 .
C6 H6A 0.9300 .
C7 O2 1.246(5) .
C7 O1 1.271(5) .
C8 C9 1.525(6) .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 O3 1.411(5) .
C9 C10 1.537(6) .
C9 H9A 0.9800 .
C10 O5 1.241(5) .
C10 O4 1.247(5) .
C11 N1 1.313(5) .
C11 C12 1.379(6) .
C11 H11A 0.9300 .
C12 C13 1.359(6) .
C12 H12A 0.9300 .
C13 C14 1.373(6) .
C13 C13 1.491(7) 7_576
C14 C15 1.373(7) .
C14 H14A 0.9300 .
C15 N1 1.330(6) .
C15 H15A 0.9300 .
Co1 O2 2.111(3) 2_556
Co1 O2 2.111(3) 6_565
Co1 O4 2.124(3) .
Co1 O4 2.124(3) 5_566
Co1 O6 2.145(3) .
Co1 O6 2.145(3) 5_566
Co2 O1 2.076(3) 6_565
Co2 O5 2.087(3) .
Co2 O1W 2.101(3) .
Co2 O6 2.106(2) .
Co2 O6 2.134(3) 5_576
Co2 N1 2.214(3) .
O1 Co2 2.076(3) 6_566
O2 Co1 2.111(3) 2_556
O6 Co2 2.134(3) 5_576
O6 H5 0.8499 .
O1W H1 0.8500 .
O1W H2 0.8500 .
