#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:47:14 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180518 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/87/7218763.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_7218763
loop_
_publ_author_name
'Kang, Bei-Bei'
'Wei, Na'
'Han, Zhengbo'
_publ_section_title
;
 Three 3D Coordination Polymers Based on
 [1,1’:4’,1’’-terphenyl]-2’,4,4’’,5’-tetracarboxylate
 Demonstrating Magnetic Properties and Selective Sensing Al3+/Fe3+over
 Mixed Ions
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C4RA10124C
_journal_year                    2014
_chemical_formula_sum            'C22 H10 Co2 O10'
_chemical_formula_weight         552.16
_chemical_name_systematic
; 

 ? 

;
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_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                 123.488(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.7009(15)
_cell_length_b                   7.2352(5)
_cell_length_c                   12.5595(9)
_cell_measurement_temperature    173(2)
_cell_volume                     1417.27(18)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_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  0.0621
_diffrn_reflns_av_sigmaI/netI    0.0594
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5869
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    1.214
_exptl_absorpt_correction_T_max  0.7777
_exptl_absorpt_correction_T_min  0.6635
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.22
_platon_squeeze_details
;

;
_refine_diff_density_max         1.416
_refine_diff_density_min         -0.974
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1516
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.1234
_refine_ls_R_factor_gt           0.0873
_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)+(0.1489P)²+9.8438P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2331
_refine_ls_wR_factor_ref         0.2566
_reflns_number_gt                1022
_reflns_number_total             1516
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra10124c2.cif
_cod_data_source_block           2
_cod_database_code               7218763
#BEGIN Tags that were not found in dictionaries:
#END Tags that were not found in dictionaries
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
Co1 Co 0.2500 0.2500 0.5000 0.0267(5) Uani 1 2 d S
O1 O 0.3080(4) 0.1510(11) 0.4112(5) 0.0564(19) Uani 1 1 d .
O2 O 0.6544(4) -0.1500(7) 0.3253(4) 0.0439(15) Uani 1 1 d .
C1 C 0.3221(8) 0.0000 0.3818(12) 0.045(3) Uani 1 2 d SU
C2 C 0.3639(7) 0.0000 0.3072(10) 0.054(3) Uani 1 2 d SDU
C3 C 0.4296(8) -0.1146(13) 0.3358(11) 0.058(5) Uani 0.50 1 d PDU
H3A H 0.4536 -0.1931 0.4095 0.070 Uiso 0.50 1 d PR
C4 C 0.4658(7) -0.1134(13) 0.2657(10) 0.044(4) Uani 0.50 1 d PDU
H4A H 0.5151 -0.1891 0.2921 0.053 Uiso 0.50 1 d PR
C5 C 0.4359(6) 0.0000 0.1628(8) 0.039(3) Uani 1 2 d SDU
C6 C 0.3684(7) 0.1280(13) 0.1307(10) 0.036(3) Uani 0.50 1 d PDU
H6A H 0.3463 0.2082 0.0582 0.043 Uiso 0.50 1 d PR
C7 C 0.3321(7) 0.1267(13) 0.2024(11) 0.047(4) Uani 0.50 1 d PDU
H7A H 0.2839 0.2046 0.1781 0.056 Uiso 0.50 1 d PR
C8 C 0.4703(5) 0.0000 0.0814(8) 0.022(2) Uani 1 2 d S
C9 C 0.5561(6) 0.0000 0.1299(7) 0.021(2) Uani 1 2 d S
C10 C 0.6271(5) 0.0000 0.2759(7) 0.0188(19) Uani 1 2 d S
C11 C 0.5843(6) 0.0000 0.0507(8) 0.029(2) Uani 1 2 d S
H11A H 0.6449 0.0000 0.0875 0.035 Uiso 1 2 d SR
O1W O 0.3233(5) 0.5000 0.5312(8) 0.047(2) Uani 1 2 d S
H1WA H 0.3564 0.5000 0.5048 0.057 Uiso 1 2 d SR
H1WB H 0.3189 0.5913 0.5699 0.057 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'
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
O2 Co1 O2 180.000(1) 5_656 3_455
O2 Co1 O1 87.2(2) 5_656 7_556
O2 Co1 O1 92.8(2) 3_455 7_556
O2 Co1 O1 92.8(2) 5_656 .
O2 Co1 O1 87.2(2) 3_455 .
O1 Co1 O1 180.0(2) 7_556 .
O2 Co1 O1W 90.6(3) 5_656 .
O2 Co1 O1W 89.4(3) 3_455 .
O1 Co1 O1W 94.6(3) 7_556 .
O1 Co1 O1W 85.4(3) . .
O2 Co1 O1W 89.4(3) 5_656 7_556
O2 Co1 O1W 90.6(3) 3_455 7_556
O1 Co1 O1W 85.4(3) 7_556 7_556
O1 Co1 O1W 94.6(3) . 7_556
O1W Co1 O1W 180.0(4) . 7_556
C1 O1 Co1 137.3(7) . .
C10 O2 Co1 137.3(5) . 3_545
O1 C1 O1 125.7(11) 6 .
O1 C1 C2 117.1(6) 6 .
O1 C1 C2 117.1(6) . .
C3 C2 C3 75.4(8) 6 .
C3 C2 C7 119.3(8) 6 6
C3 C2 C7 73.1(7) . 6
C3 C2 C7 73.1(7) 6 .
C3 C2 C7 119.3(8) . .
C7 C2 C7 79.3(8) 6 .
C3 C2 C1 122.5(7) 6 .
C3 C2 C1 122.5(7) . .
C7 C2 C1 118.2(7) 6 .
C7 C2 C1 118.2(7) . .
C2 C3 C4 121.3(9) . .
C2 C3 C3 52.3(4) . 6
C4 C3 C3 89.7(4) . 6
C2 C3 C7 55.7(5) . 6
C4 C3 C7 90.5(6) . 6
C3 C3 C7 93.0(4) 6 6
C2 C3 H3A 119.4 . .
C4 C3 H3A 119.2 . .
C3 C3 H3A 126.2 6 .
C7 C3 H3A 127.5 6 .
C5 C4 C3 121.4(9) . .
C5 C4 C4 53.0(4) . 6
C3 C4 C4 90.3(4) . 6
C5 C4 C6 55.2(5) . 6
C3 C4 C6 90.2(6) . 6
C4 C4 C6 93.6(4) 6 6
C5 C4 H4A 119.0 . .
C3 C4 H4A 119.5 . .
C4 C4 H4A 124.8 6 .
C6 C4 H4A 128.0 6 .
C4 C5 C4 74.0(9) 6 .
C4 C5 C6 119.5(8) 6 6
C4 C5 C6 73.4(7) . 6
C4 C5 C6 73.4(7) 6 .
C4 C5 C6 119.5(7) . .
C6 C5 C6 80.6(9) 6 .
C4 C5 C8 123.2(7) 6 .
C4 C5 C8 123.2(7) . .
C6 C5 C8 117.3(6) 6 .
C6 C5 C8 117.3(6) . .
C7 C6 C5 118.7(8) . .
C7 C6 C4 89.4(6) . 6
C5 C6 C4 51.4(5) . 6
C7 C6 C6 89.6(4) . 6
C5 C6 C6 49.7(4) . 6
C4 C6 C6 86.4(4) 6 6
C7 C6 H6A 120.5 . .
C5 C6 H6A 120.6 . .
C4 C6 H6A 131.2 6 .
C6 C6 H6A 127.2 6 .
C6 C7 C2 119.6(8) . .
C6 C7 C3 89.9(6) . 6
C2 C7 C3 51.2(5) . 6
C6 C7 C7 90.4(4) . 6
C2 C7 C7 50.3(4) . 6
C3 C7 C7 87.0(4) 6 6
C6 C7 H7A 119.8 . .
C2 C7 H7A 120.5 . .
C3 C7 H7A 131.8 6 .
C7 C7 H7A 125.9 6 .
C9 C8 C11 116.2(9) . 5_655
C9 C8 C5 123.0(8) . .
C11 C8 C5 120.8(8) 5_655 .
C11 C9 C8 120.5(8) . .
C11 C9 C10 116.0(8) . .
C8 C9 C10 123.5(8) . .
O2 C10 O2 126.7(8) 6 .
O2 C10 C9 116.5(4) 6 .
O2 C10 C9 116.5(4) . .
C9 C11 C8 123.3(9) . 5_655
C9 C11 H11A 118.7 . .
C8 C11 H11A 118.1 5_655 .
Co1 O1W Co1 112.9(3) . 4_556
Co1 O1W H1WA 117.0 . .
Co1 O1W H1WA 117.0 4_556 .
Co1 O1W H1WB 120.0 . .
Co1 O1W H1WB 37.4 4_556 .
H1WA O1W H1WB 123.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O2 2.050(4) 5_656
Co1 O2 2.050(4) 3_455
Co1 O1 2.065(6) 7_556
Co1 O1 2.065(6) .
Co1 O1W 2.170(4) .
Co1 O1W 2.170(4) 7_556
O1 C1 1.228(9) .
O2 C10 1.214(6) .
O2 Co1 2.050(4) 3_545
C1 O1 1.228(9) 6
C1 C2 1.516(15) .
C2 C3 1.356(9) 6
C2 C3 1.356(9) .
C2 C7 1.436(9) 6
C2 C7 1.436(9) .
C3 C4 1.375(9) .
C3 C3 1.658(19) 6
C3 C7 1.664(15) 6
C3 H3A 0.9601 .
C4 C5 1.364(9) .
C4 C4 1.642(19) 6
C4 C6 1.672(15) 6
C4 H4A 0.9600 .
C5 C4 1.364(9) 6
C5 C6 1.432(8) 6
C5 C6 1.432(8) .
C5 C8 1.479(13) .
C6 C7 1.395(9) .
C6 C4 1.672(15) 6
C6 C6 1.852(19) 6
C6 H6A 0.9599 .
C7 C3 1.664(15) 6
C7 C7 1.833(19) 6
C7 H7A 0.9599 .
C8 C9 1.367(13) .
C8 C11 1.387(12) 5_655
C9 C11 1.358(14) .
C9 C10 1.561(10) .
C10 O2 1.214(6) 6
C11 C8 1.387(12) 5_655
C11 H11A 0.9600 .
O1W Co1 2.170(4) 4_556
O1W H1WA 0.8488 .
O1W H1WB 0.8500 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.007 178 74 ' '
2 0.793 0.000 0.087 5 1 ' '
3 0.207 0.000 0.913 6 1 ' '
4 0.500 0.500 -0.007 178 74 ' '
5 0.293 0.500 0.087 5 1 ' '
6 0.707 0.500 0.913 6 1 ' '
