#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:14:55 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180383 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/52/7205225.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_7205225
loop_
_publ_author_name
'Karmakar, Anirban'
'Goldberg, Israel'
_publ_section_title
;
 Coordination polymers of flexible tetracarboxylic acids with metal
 ions. II. Supramolecular assemblies of 5,5′-methylene- and
 5,5′-(ethane-1,2-diyl)-bis(oxy)diisophthalic acid ligands with
 d-transition metals
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              350
_journal_paper_doi               10.1039/c0ce00268b
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C17 H8 Co2 O12'
_chemical_formula_sum            'C17 H8 Co2 O12'
_chemical_formula_weight         522.09
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                112.663(3)
_cell_angle_beta                 104.574(3)
_cell_angle_gamma                94.7960(17)
_cell_formula_units_Z            2
_cell_length_a                   10.2067(4)
_cell_length_b                   11.1297(6)
_cell_length_c                   13.9251(5)
_cell_measurement_reflns_used    5094
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.20
_cell_measurement_theta_min      2.61
_cell_volume                     1383.57(11)
_computing_cell_refinement       Denzo
_computing_data_collection       'Collect, Nonius B.V.'
_computing_data_reduction        'Denzo & Scalepack'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 12.8
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '1 deg. φ and 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  0.0660
_diffrn_reflns_av_sigmaI/netI    0.1030
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16280
_diffrn_reflns_theta_full        27.20
_diffrn_reflns_theta_max         27.20
_diffrn_reflns_theta_min         2.61
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.245
_exptl_absorpt_correction_T_max  0.8856
_exptl_absorpt_correction_T_min  0.7065
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         0.645
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         5917
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0486
_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)+(0.0489P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1101
_refine_ls_wR_factor_ref         0.1162
_reflns_number_gt                3463
_reflns_number_total             5917
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00268B.TXT
_cod_data_source_block           4
_cod_original_cell_volume        1383.57(10)
_cod_database_code               7205225
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.50570(5) -0.13633(5) -0.49098(4) 0.02417(15) Uani 1 1 d . . .
Co2 Co 0.38618(5) 0.07824(5) -0.30240(4) 0.02200(15) Uani 1 1 d . . .
O3 O 0.6695(2) -0.0370(3) -0.34347(19) 0.0283(6) Uani 1 1 d . . .
O4 O 0.5940(3) 0.1212(3) -0.22402(19) 0.0307(6) Uani 1 1 d . . .
C5 C 0.6877(4) 0.0691(4) -0.2578(3) 0.0281(9) Uani 1 1 d . . .
C6 C 0.8345(4) 0.1379(4) -0.1914(3) 0.0269(9) Uani 1 1 d . . .
C7 C 0.9415(4) 0.1016(4) -0.2348(3) 0.0276(9) Uani 1 1 d . . .
H7 H 0.9215 0.0333 -0.3065 0.033 Uiso 1 1 calc R . .
C8 C 1.0771(4) 0.1651(4) -0.1736(3) 0.0271(9) Uani 1 1 d . . .
C9 C 1.1927(4) 0.1284(4) -0.2210(3) 0.0256(9) Uani 1 1 d . . .
O10 O 1.3145(2) 0.1553(2) -0.15888(18) 0.0256(6) Uani 1 1 d . . .
O11 O 1.1633(3) 0.0693(3) -0.32451(18) 0.0307(6) Uani 1 1 d . . .
C12 C 1.1072(4) 0.2671(4) -0.0687(3) 0.0247(8) Uani 1 1 d . . .
H12 H 1.2001 0.3093 -0.0257 0.030 Uiso 1 1 calc R . .
C13 C 0.9990(4) 0.3055(4) -0.0286(3) 0.0250(8) Uani 1 1 d . . .
C14 C 0.8623(4) 0.2421(4) -0.0881(3) 0.0268(9) Uani 1 1 d . . .
H14 H 0.7894 0.2692 -0.0592 0.032 Uiso 1 1 calc R . .
O15 O 1.0401(3) 0.4127(2) 0.07443(18) 0.0283(6) Uani 1 1 d . . .
C16 C 0.9353(4) 0.4603(4) 0.1195(3) 0.0295(9) Uani 1 1 d . . .
H16A H 0.8595 0.4700 0.0643 0.035 Uiso 1 1 calc R . .
H16B H 0.9729 0.5477 0.1831 0.035 Uiso 1 1 calc R . .
O17 O 0.8865(3) 0.3626(3) 0.15274(19) 0.0307(6) Uani 1 1 d . . .
C18 C 0.7997(4) 0.3972(4) 0.2172(3) 0.0244(8) Uani 1 1 d . . .
C19 C 0.7595(4) 0.3014(4) 0.2499(3) 0.0248(8) Uani 1 1 d . . .
H19 H 0.7889 0.2191 0.2260 0.030 Uiso 1 1 calc R . .
C20 C 0.6762(3) 0.3250(3) 0.3175(3) 0.0202(8) Uani 1 1 d . . .
C21 C 0.6290(4) 0.2189(4) 0.3494(3) 0.0255(8) Uani 1 1 d . . .
O22 O 0.5787(3) 0.2531(3) 0.42769(19) 0.0306(6) Uani 1 1 d . . .
O23 O 0.6436(3) 0.1036(2) 0.29532(19) 0.0306(6) Uani 1 1 d . . .
C24 C 0.6373(4) 0.4481(4) 0.3539(3) 0.0230(8) Uani 1 1 d . . .
H24 H 0.5842 0.4674 0.4031 0.028 Uiso 1 1 calc R . .
C25 C 0.6758(4) 0.5424(4) 0.3187(3) 0.0229(8) Uani 1 1 d . . .
C26 C 0.6277(4) 0.6718(4) 0.3532(3) 0.0230(8) Uani 1 1 d . . .
O27 O 0.6137(3) 0.7192(2) 0.44884(18) 0.0280(6) Uani 1 1 d . . .
O28 O 0.6055(3) 0.7264(3) 0.28907(19) 0.0304(6) Uani 1 1 d . . .
C29 C 0.7555(4) 0.5167(4) 0.2480(3) 0.0238(8) Uani 1 1 d . . .
H29 H 0.7791 0.5797 0.2215 0.029 Uiso 1 1 calc R . .
O30 O 0.3932(3) 0.0105(2) -0.45646(17) 0.0240(6) Uani 1 1 d . . .
O31 O 0.3313(3) -0.2497(3) -0.6380(2) 0.0383(7) 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'
Co Co 0.3494 0.9721 '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'
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
_geom_angle_publ_flag
O30 Co1 O27 169.94(9) . 1_544 ?
O30 Co1 O22 99.14(10) . 2_655 ?
O27 Co1 O22 88.58(10) 1_544 2_655 ?
O30 Co1 O3 94.72(9) . . ?
O27 Co1 O3 91.57(10) 1_544 . ?
O22 Co1 O3 91.02(10) 2_655 . ?
O30 Co1 O30 81.93(10) . 2_654 ?
O27 Co1 O30 90.93(9) 1_544 2_654 ?
O22 Co1 O30 175.11(10) 2_655 2_654 ?
O3 Co1 O30 84.14(9) . 2_654 ?
O30 Co1 O31 86.57(10) . . ?
O27 Co1 O31 87.77(10) 1_544 . ?
O22 Co1 O31 84.42(10) 2_655 . ?
O3 Co1 O31 175.40(10) . . ?
O30 Co1 O31 100.42(10) 2_654 . ?
O30 Co2 O4 98.15(10) . . ?
O30 Co2 O23 97.30(9) . 2_655 ?
O4 Co2 O23 93.66(11) . 2_655 ?
O30 Co2 O28 91.96(9) . 2_665 ?
O4 Co2 O28 90.51(11) . 2_665 ?
O23 Co2 O28 169.19(9) 2_655 2_665 ?
O30 Co2 O10 162.44(10) . 1_455 ?
O4 Co2 O10 98.72(9) . 1_455 ?
O23 Co2 O10 86.46(9) 2_655 1_455 ?
O28 Co2 O10 83.05(9) 2_665 1_455 ?
O30 Co2 O11 102.60(9) . 1_455 ?
O4 Co2 O11 159.05(9) . 1_455 ?
O23 Co2 O11 86.57(10) 2_655 1_455 ?
O28 Co2 O11 85.98(10) 2_665 1_455 ?
O10 Co2 O11 60.37(9) 1_455 1_455 ?
O30 Co2 C9 132.71(11) . 1_455 ?
O4 Co2 C9 128.67(11) . 1_455 ?
O23 Co2 C9 87.11(11) 2_655 1_455 ?
O28 Co2 C9 82.51(11) 2_665 1_455 ?
O10 Co2 C9 30.02(10) 1_455 1_455 ?
O11 Co2 C9 30.38(10) 1_455 1_455 ?
C5 O3 Co1 133.4(2) . . ?
C5 O4 Co2 129.1(2) . . ?
O4 C5 O3 125.9(4) . . ?
O4 C5 C6 117.3(3) . . ?
O3 C5 C6 116.8(3) . . ?
C7 C6 C14 120.3(3) . . ?
C7 C6 C5 120.0(3) . . ?
C14 C6 C5 119.6(3) . . ?
C8 C7 C6 120.1(3) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 C12 120.3(3) . . ?
C7 C8 C9 120.3(3) . . ?
C12 C8 C9 119.4(3) . . ?
O10 C9 O11 121.7(3) . . ?
O10 C9 C8 120.1(3) . . ?
O11 C9 C8 118.2(3) . . ?
O10 C9 Co2 60.47(17) . 1_655 ?
O11 C9 Co2 61.32(18) . 1_655 ?
C8 C9 Co2 176.8(3) . 1_655 ?
C9 O10 Co2 89.51(19) . 1_655 ?
C9 O11 Co2 88.3(2) . 1_655 ?
C13 C12 C8 118.8(4) . . ?
C13 C12 H12 120.6 . . ?
C8 C12 H12 120.6 . . ?
C12 C13 C14 121.8(3) . . ?
C12 C13 O15 114.1(3) . . ?
C14 C13 O15 124.1(3) . . ?
C13 C14 C6 118.6(3) . . ?
C13 C14 H14 120.7 . . ?
C6 C14 H14 120.7 . . ?
C13 O15 C16 117.5(3) . . ?
O15 C16 O17 105.5(3) . . ?
O15 C16 H16A 110.6 . . ?
O17 C16 H16A 110.6 . . ?
O15 C16 H16B 110.6 . . ?
O17 C16 H16B 110.6 . . ?
H16A C16 H16B 108.8 . . ?
C18 O17 C16 116.7(3) . . ?
C19 C18 C29 121.4(3) . . ?
C19 C18 O17 114.3(3) . . ?
C29 C18 O17 124.3(3) . . ?
C18 C19 C20 120.2(3) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C19 C20 C24 118.8(3) . . ?
C19 C20 C21 119.9(3) . . ?
C24 C20 C21 121.2(3) . . ?
O23 C21 O22 126.1(4) . . ?
O23 C21 C20 116.5(3) . . ?
O22 C21 C20 117.3(3) . . ?
C21 O22 Co1 129.1(2) . 2_655 ?
C21 O23 Co2 136.1(2) . 2_655 ?
C25 C24 C20 120.4(3) . . ?
C25 C24 H24 119.8 . . ?
C20 C24 H24 119.8 . . ?
C24 C25 C29 120.6(3) . . ?
C24 C25 C26 120.2(3) . . ?
C29 C25 C26 119.1(3) . . ?
O28 C26 O27 124.5(3) . . ?
O28 C26 C25 119.1(3) . . ?
O27 C26 C25 116.5(3) . . ?
C26 O27 Co1 127.3(2) . 1_566 ?
C26 O28 Co2 136.7(2) . 2_665 ?
C18 C29 C25 118.5(3) . . ?
C18 C29 H29 120.8 . . ?
C25 C29 H29 120.8 . . ?
Co2 O30 Co1 112.38(11) . . ?
Co2 O30 Co1 120.60(12) . 2_654 ?
Co1 O30 Co1 98.07(10) . 2_654 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O30 2.051(2) . ?
Co1 O27 2.056(2) 1_544 ?
Co1 O22 2.071(3) 2_655 ?
Co1 O3 2.110(2) . ?
Co1 O30 2.119(2) 2_654 ?
Co1 O31 2.180(3) . ?
Co2 O30 2.004(2) . ?
Co2 O4 2.045(3) . ?
Co2 O23 2.065(3) 2_655 ?
Co2 O28 2.102(3) 2_665 ?
Co2 O10 2.187(2) 1_455 ?
Co2 O11 2.206(3) 1_455 ?
Co2 C9 2.514(4) 1_455 ?
O3 C5 1.272(4) . ?
O4 C5 1.258(4) . ?
C5 C6 1.500(5) . ?
C6 C7 1.392(5) . ?
C6 C14 1.396(5) . ?
C7 C8 1.385(5) . ?
C7 H7 0.9500 . ?
C8 C12 1.398(5) . ?
C8 C9 1.503(5) . ?
C9 O10 1.258(4) . ?
C9 O11 1.272(4) . ?
C9 Co2 2.514(4) 1_655 ?
O10 Co2 2.187(2) 1_655 ?
O11 Co2 2.206(3) 1_655 ?
C12 C13 1.385(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.391(5) . ?
C13 O15 1.397(4) . ?
C14 H14 0.9500 . ?
O15 C16 1.412(4) . ?
C16 O17 1.435(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
O17 C18 1.390(4) . ?
C18 C19 1.380(5) . ?
C18 C29 1.383(5) . ?
C19 C20 1.389(5) . ?
C19 H19 0.9500 . ?
C20 C24 1.396(5) . ?
C20 C21 1.497(5) . ?
C21 O23 1.257(4) . ?
C21 O22 1.262(4) . ?
O22 Co1 2.071(3) 2_655 ?
O23 Co2 2.065(3) 2_655 ?
C24 C25 1.386(5) . ?
C24 H24 0.9500 . ?
C25 C29 1.392(5) . ?
C25 C26 1.499(5) . ?
C26 O28 1.249(4) . ?
C26 O27 1.280(4) . ?
O27 Co1 2.056(2) 1_566 ?
O28 Co2 2.102(3) 2_665 ?
C29 H29 0.9500 . ?
O30 Co1 2.119(2) 2_654 ?
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 -0.020 -0.017 -0.012 607 232 ' '
