#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:29:24 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180476 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/45/7214529.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_7214529
loop_
_publ_author_name
'Li, Ya-Min'
'Xiao, Chang-Yu'
'Zhang, Xu-Dong'
'Xu, Yan-Qing'
'Lun, Hui-Jie'
'Niu, Jing-Yang'
_publ_section_title
;
 MnII, CuII and CoII coordination polymers showing antiferromagnetism, and
 the coexistence of spin frustration and long range magnetic ordering
;
_journal_issue                   38
_journal_name_full               CrystEngComm
_journal_page_first              7756
_journal_paper_doi               10.1039/c3ce41046c
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C16 H10 Co3 O10'
_chemical_formula_weight         539.03
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                90.00
_cell_angle_beta                 103.245(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.648(2)
_cell_length_b                   12.091(3)
_cell_length_c                   11.846(3)
_cell_measurement_temperature    296(2)
_cell_volume                     1624.0(6)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker P4'
_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  0.0425
_diffrn_reflns_av_sigmaI/netI    0.0515
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7928
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    3.090
_exptl_absorpt_correction_T_max  0.857
_exptl_absorpt_correction_T_min  0.430
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    2.205
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       strip
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.394
_refine_diff_density_min         -0.757
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         2846
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.966
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0409
_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)+(0.0722P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1045
_refine_ls_wR_factor_ref         0.1136
_reflns_number_gt                2074
_reflns_number_total             2846
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41046c.txt
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7214529
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Co1 Co 0.00015(7) 0.25035(4) 0.37968(5) 0.02118(19) Uani 1 1 d .
Co2 Co -0.08571(5) -0.00031(4) 0.23099(5) 0.01822(19) Uani 1 1 d .
Co3 Co 0.0000 0.5000 0.5000 0.0185(2) Uani 1 2 d S
Co4 Co 0.0000 0.0000 0.5000 0.0193(2) Uani 1 2 d S
O1 O 0.1265(3) -0.1946(3) 0.2607(3) 0.0313(8) Uani 1 1 d .
O2 O 0.0572(3) -0.0627(2) 0.3577(2) 0.0231(7) Uani 1 1 d .
O3 O 0.1075(3) -0.3589(2) 0.5170(3) 0.0241(7) Uani 1 1 d .
O4 O 0.2099(3) -0.4045(2) 0.3856(3) 0.0253(7) Uani 1 1 d .
O5 O 0.0574(3) 0.0616(2) 0.1692(2) 0.0220(7) Uani 1 1 d .
O6 O 0.1247(3) 0.1968(3) 0.2935(3) 0.0328(8) Uani 1 1 d .
O7 O 0.2122(3) 0.4052(2) 0.2096(3) 0.0255(7) Uani 1 1 d .
O8 O 0.1106(3) 0.3590(2) 0.0322(3) 0.0269(8) Uani 1 1 d .
O9 O 0.0877(3) 0.3943(2) 0.4084(2) 0.0197(7) Uani 1 1 d D
H9 H 0.1599(14) 0.388(4) 0.442(4) 0.024 Uiso 1 1 d D
O10 O -0.0865(3) 0.1061(2) 0.3696(2) 0.0192(7) Uani 1 1 d D
H10 H -0.1589(13) 0.116(3) 0.368(4) 0.017(13) Uiso 1 1 d D
C1 C 0.1337(4) -0.1343(3) 0.3454(4) 0.0197(10) Uani 1 1 d .
C2 C 0.2404(4) -0.1441(3) 0.4433(3) 0.0190(10) Uani 1 1 d .
C3 C 0.3093(4) -0.0523(4) 0.4824(4) 0.0274(11) Uani 1 1 d .
H3A H 0.2910 0.0156 0.4459 0.033 Uiso 1 1 calc R
C4 C 0.4049(5) -0.0614(4) 0.5749(4) 0.0355(13) Uani 1 1 d .
H4A H 0.4527 -0.0003 0.5994 0.043 Uiso 1 1 calc R
C5 C 0.4294(5) -0.1613(4) 0.6308(4) 0.0390(13) Uani 1 1 d .
H5A H 0.4943 -0.1676 0.6929 0.047 Uiso 1 1 calc R
C6 C 0.3594(5) -0.2510(4) 0.5961(4) 0.0301(12) Uani 1 1 d .
H6A H 0.3750 -0.3169 0.6371 0.036 Uiso 1 1 calc R
C7 C 0.2655(4) -0.2452(3) 0.5005(4) 0.0173(10) Uani 1 1 d .
C8 C 0.1897(4) -0.3431(4) 0.4632(4) 0.0214(10) Uani 1 1 d .
C9 C 0.1324(4) 0.1346(4) 0.2131(4) 0.0221(10) Uani 1 1 d .
C10 C 0.2391(4) 0.1440(3) 0.1646(4) 0.0202(10) Uani 1 1 d .
C11 C 0.3068(4) 0.0505(4) 0.1562(4) 0.0248(11) Uani 1 1 d .
H11A H 0.2868 -0.0173 0.1833 0.030 Uiso 1 1 calc R
C12 C 0.4037(5) 0.0584(4) 0.1075(4) 0.0349(13) Uani 1 1 d .
H12A H 0.4497 -0.0038 0.1040 0.042 Uiso 1 1 calc R
C13 C 0.4320(5) 0.1567(4) 0.0649(5) 0.0421(14) Uani 1 1 d .
H13A H 0.4968 0.1616 0.0315 0.050 Uiso 1 1 calc R
C14 C 0.3645(5) 0.2486(4) 0.0713(5) 0.0334(13) Uani 1 1 d .
H14A H 0.3839 0.3151 0.0410 0.040 Uiso 1 1 calc R
C15 C 0.2685(4) 0.2449(3) 0.1215(4) 0.0200(10) Uani 1 1 d .
C16 C 0.1920(4) 0.3443(4) 0.1226(4) 0.0226(10) 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'
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
O10 Co1 O9 173.73(12) . .
O10 Co1 O6 95.72(12) . .
O9 Co1 O6 88.19(12) . .
O10 Co1 O1 88.58(13) . 2
O9 Co1 O1 95.66(13) . 2
O6 Co1 O1 99.01(14) . 2
O10 Co1 O3 101.28(11) . 3_556
O9 Co1 O3 74.79(11) . 3_556
O6 Co1 O3 162.97(12) . 3_556
O1 Co1 O3 82.59(13) 2 3_556
O10 Co1 O8 74.81(12) . 4_566
O9 Co1 O8 100.88(12) . 4_566
O6 Co1 O8 83.18(13) . 4_566
O1 Co1 O8 163.38(12) 2 4_566
O3 Co1 O8 100.17(11) 3_556 4_566
O9 Co2 O10 179.07(12) 2_545 .
O9 Co2 O4 86.27(12) 2_545 2
O10 Co2 O4 92.91(12) . 2
O9 Co2 O5 78.87(11) 2_545 .
O10 Co2 O5 101.61(11) . .
O4 Co2 O5 93.22(12) 2 .
O9 Co2 O7 92.99(12) 2_545 2_545
O10 Co2 O7 86.66(12) . 2_545
O4 Co2 O7 95.13(12) 2 2_545
O5 Co2 O7 167.93(12) . 2_545
O9 Co2 O2 102.09(12) 2_545 .
O10 Co2 O2 78.79(12) . .
O4 Co2 O2 167.42(12) 2 .
O5 Co2 O2 79.39(12) . .
O7 Co2 O2 93.81(12) 2_545 .
O9 Co3 O9 180.00(12) 3_566 .
O9 Co3 O5 101.08(11) 3_566 2
O9 Co3 O5 78.92(11) . 2
O9 Co3 O5 78.92(11) 3_566 4_566
O9 Co3 O5 101.08(11) . 4_566
O5 Co3 O5 180.0 2 4_566
O9 Co3 O3 78.76(12) 3_566 1_565
O9 Co3 O3 101.24(12) . 1_565
O5 Co3 O3 81.72(12) 2 1_565
O5 Co3 O3 98.28(12) 4_566 1_565
O9 Co3 O3 101.24(12) 3_566 3_556
O9 Co3 O3 78.76(12) . 3_556
O5 Co3 O3 98.28(12) 2 3_556
O5 Co3 O3 81.72(12) 4_566 3_556
O3 Co3 O3 180.0 1_565 3_556
O10 Co4 O10 180.00(13) . 3_556
O10 Co4 O2 100.67(11) . 3_556
O10 Co4 O2 79.33(11) 3_556 3_556
O10 Co4 O2 79.33(11) . .
O10 Co4 O2 100.67(11) 3_556 .
O2 Co4 O2 180.00(8) 3_556 .
O10 Co4 O8 78.96(12) . 4_566
O10 Co4 O8 101.04(12) 3_556 4_566
O2 Co4 O8 81.73(12) 3_556 4_566
O2 Co4 O8 98.27(12) . 4_566
O10 Co4 O8 101.04(12) . 2_545
O10 Co4 O8 78.96(12) 3_556 2_545
O2 Co4 O8 98.27(12) 3_556 2_545
O2 Co4 O8 81.73(12) . 2_545
O8 Co4 O8 180.00(9) 4_566 2_545
C1 O1 Co1 138.8(3) . 2_545
C1 O2 Co4 134.3(3) . .
C1 O2 Co2 128.3(3) . .
Co4 O2 Co2 95.68(12) . .
C8 O3 Co3 124.8(3) . 1_545
C8 O3 Co1 136.6(3) . 3_556
Co3 O3 Co1 97.25(12) 1_545 3_556
C8 O4 Co2 126.5(3) . 2_545
C9 O5 Co3 132.8(3) . 2_545
C9 O5 Co2 129.1(3) . .
Co3 O5 Co2 95.83(12) 2_545 .
C9 O6 Co1 139.3(3) . .
C16 O7 Co2 125.6(3) . 2
C16 O8 Co4 124.7(3) . 2
C16 O8 Co1 137.4(3) . 4_565
Co4 O8 Co1 96.34(13) 2 4_565
Co1 O9 Co2 118.90(14) . 2
Co1 O9 Co3 109.21(14) . .
Co2 O9 Co3 96.90(12) 2 .
Co1 O9 H9 114(3) . .
Co2 O9 H9 105(3) 2 .
Co3 O9 H9 111(3) . .
Co1 O10 Co4 109.90(14) . .
Co1 O10 Co2 119.34(14) . .
Co4 O10 Co2 96.60(12) . .
Co1 O10 H10 111(3) . .
Co4 O10 H10 115(3) . .
Co2 O10 H10 105(3) . .
O1 C1 O2 125.4(4) . .
O1 C1 C2 118.4(4) . .
O2 C1 C2 116.3(4) . .
C3 C2 C7 119.9(4) . .
C3 C2 C1 120.7(4) . .
C7 C2 C1 119.2(4) . .
C4 C3 C2 120.3(4) . .
C4 C3 H3A 119.9 . .
C2 C3 H3A 119.9 . .
C5 C4 C3 119.6(5) . .
C5 C4 H4A 120.2 . .
C3 C4 H4A 120.2 . .
C6 C5 C4 120.7(5) . .
C6 C5 H5A 119.7 . .
C4 C5 H5A 119.7 . .
C5 C6 C7 120.8(4) . .
C5 C6 H6A 119.6 . .
C7 C6 H6A 119.6 . .
C6 C7 C2 118.7(4) . .
C6 C7 C8 120.6(4) . .
C2 C7 C8 120.7(4) . .
O4 C8 O3 124.6(4) . .
O4 C8 C7 119.8(4) . .
O3 C8 C7 115.6(4) . .
O6 C9 O5 125.3(4) . .
O6 C9 C10 117.8(4) . .
O5 C9 C10 116.9(4) . .
C11 C10 C15 119.5(4) . .
C11 C10 C9 120.1(4) . .
C15 C10 C9 120.3(4) . .
C12 C11 C10 120.2(4) . .
C12 C11 H11A 119.9 . .
C10 C11 H11A 119.9 . .
C13 C12 C11 120.3(5) . .
C13 C12 H12A 119.8 . .
C11 C12 H12A 119.8 . .
C12 C13 C14 119.7(5) . .
C12 C13 H13A 120.1 . .
C14 C13 H13A 120.1 . .
C13 C14 C15 121.9(4) . .
C13 C14 H14A 119.1 . .
C15 C14 H14A 119.1 . .
C14 C15 C10 118.4(4) . .
C14 C15 C16 121.3(4) . .
C10 C15 C16 120.1(4) . .
O7 C16 O8 125.4(4) . .
O7 C16 C15 118.8(4) . .
O8 C16 C15 115.8(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O10 2.005(3) .
Co1 O9 2.007(3) .
Co1 O6 2.060(3) .
Co1 O1 2.064(3) 2
Co1 O3 2.345(3) 3_556
Co1 O8 2.367(3) 4_566
Co2 O9 2.082(3) 2_545
Co2 O10 2.088(3) .
Co2 O4 2.104(3) 2
Co2 O5 2.106(3) .
Co2 O7 2.109(3) 2_545
Co2 O2 2.109(3) .
Co3 O9 2.088(3) 3_566
Co3 O9 2.088(3) .
Co3 O5 2.098(3) 2
Co3 O5 2.098(3) 4_566
Co3 O3 2.099(3) 1_565
Co3 O3 2.099(3) 3_556
Co4 O10 2.082(3) .
Co4 O10 2.082(3) 3_556
Co4 O2 2.091(3) 3_556
Co4 O2 2.091(3) .
Co4 O8 2.118(3) 4_566
Co4 O8 2.118(3) 2_545
O1 C1 1.228(5) .
O1 Co1 2.064(3) 2_545
O2 C1 1.275(5) .
O3 C8 1.280(5) .
O3 Co3 2.099(3) 1_545
O3 Co1 2.345(3) 3_556
O4 C8 1.245(5) .
O4 Co2 2.104(3) 2_545
O5 C9 1.267(5) .
O5 Co3 2.098(3) 2_545
O6 C9 1.233(5) .
O7 C16 1.244(5) .
O7 Co2 2.109(3) 2
O8 C16 1.269(5) .
O8 Co4 2.118(3) 2
O8 Co1 2.367(3) 4_565
O9 Co2 2.082(3) 2
O9 H9 0.849(10) .
O10 H10 0.848(10) .
C1 C2 1.498(6) .
C2 C3 1.385(6) .
C2 C7 1.396(6) .
C3 C4 1.376(7) .
C3 H3A 0.9300 .
C4 C5 1.376(7) .
C4 H4A 0.9300 .
C5 C6 1.362(7) .
C5 H5A 0.9300 .
C6 C7 1.384(7) .
C6 H6A 0.9300 .
C7 C8 1.482(6) .
C9 C10 1.489(6) .
C10 C11 1.395(6) .
C10 C15 1.395(6) .
C11 C12 1.383(7) .
C11 H11A 0.9300 .
C12 C13 1.361(7) .
C12 H12A 0.9300 .
C13 C14 1.373(7) .
C13 H13A 0.9300 .
C14 C15 1.383(7) .
C14 H14A 0.9300 .
C15 C16 1.498(6) .
