#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:20:38 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180473 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/42/7214248.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_7214248
loop_
_publ_author_name
'Liu, Jian-Qiang'
'Wu, Jian'
'Wang, Yao-Yu'
'Lin, Jian-Tao'
'Sakiyama, Hiroshi'
_publ_section_title
;
 Different interpenetrated coordination polymers based on flexible
 dicarboxylate ligands: topological diversity and magnetism
;
_journal_issue                   15
_journal_name_full               CrystEngComm
_journal_page_first              3103
_journal_paper_doi               10.1039/c3ce42338g
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C48 H44 Co2 N2 O12'
_chemical_formula_weight         958.71
_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                 107.835(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.0721(8)
_cell_length_b                   8.1857(4)
_cell_length_c                   21.867(3)
_cell_measurement_reflns_used    922
_cell_measurement_temperature    119.6(9)
_cell_measurement_theta_max      22.28
_cell_measurement_theta_min      2.97
_cell_volume                     2227.4(4)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        APEX2
_computing_molecular_graphics    APEX2
_computing_publication_material  APEX2
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      119.6(9)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.1004
_diffrn_reflns_av_sigmaI/netI    0.1562
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            10846
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         2.67
_exptl_absorpt_coefficient_mu    0.811
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84590
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.834
_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         4817
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1537
_refine_ls_R_factor_gt           0.0747
_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)+(0.0350P)²+2.3655P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1255
_refine_ls_wR_factor_ref         0.1658
_reflns_number_gt                2640
_reflns_number_total             4817
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce42338g.txt
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7214248
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
_atom_site_disorder_group
Co1 Co 0.47417(5) 0.64354(8) 0.03034(4) 0.0216(2) Uani 1 1 d . .
O1 O 0.4452(3) 0.4719(4) 0.08840(19) 0.0252(9) Uani 1 1 d . .
O2 O 0.4985(3) 0.2502(4) 0.04532(18) 0.0238(9) Uani 1 1 d . .
O3 O 0.3245(3) -0.0756(5) 0.2563(2) 0.0427(12) Uani 1 1 d . .
O4 O 0.1152(3) -0.3809(5) 0.2237(2) 0.0359(11) Uani 1 1 d . .
O5 O -0.3897(3) -0.2577(4) 0.09697(19) 0.0250(9) Uani 1 1 d . .
O6 O -0.3627(3) -0.4797(4) 0.04670(19) 0.0260(9) Uani 1 1 d . .
N4 N 0.3363(3) 0.7755(5) 0.0252(2) 0.0228(11) Uani 1 1 d . .
C1 C 0.4587(4) 0.3195(7) 0.0855(3) 0.0262(14) Uani 1 1 d . .
C2 C 0.4265(4) 0.2132(6) 0.1311(3) 0.0223(13) Uani 1 1 d . .
C3 C 0.4512(4) 0.0474(6) 0.1352(3) 0.0257(14) Uani 1 1 d . .
H3 H 0.4905 0.0032 0.1091 0.031 Uiso 1 1 calc R .
C4 C 0.4195(4) -0.0540(7) 0.1768(3) 0.0304(14) Uani 1 1 d . .
H4 H 0.4366 -0.1671 0.1791 0.037 Uiso 1 1 calc R .
C5 C 0.3627(4) 0.0118(7) 0.2147(3) 0.0330(15) Uani 1 1 d . .
C6 C 0.3394(5) 0.1782(7) 0.2123(3) 0.0363(16) Uani 1 1 d . .
H6 H 0.3015 0.2230 0.2391 0.044 Uiso 1 1 calc R .
C7 C 0.3714(4) 0.2772(7) 0.1710(3) 0.0296(14) Uani 1 1 d . .
H7 H 0.3559 0.3907 0.1696 0.035 Uiso 1 1 calc R .
C8 C 0.3317(4) -0.2490(7) 0.2544(3) 0.0315(15) Uani 1 1 d . .
H8A H 0.4078 -0.2837 0.2662 0.038 Uiso 1 1 calc R .
H8B H 0.2939 -0.2900 0.2107 0.038 Uiso 1 1 calc R .
C9 C 0.2793(4) -0.3149(7) 0.3023(3) 0.0384(17) Uani 1 1 d . .
H9A H 0.2934 -0.4337 0.3078 0.046 Uiso 1 1 calc R .
H9B H 0.3123 -0.2618 0.3444 0.046 Uiso 1 1 calc R .
C10 C 0.1595(4) -0.2860(8) 0.2815(3) 0.0351(15) Uani 1 1 d . .
H10A H 0.1287 -0.3218 0.3154 0.042 Uiso 1 1 calc R .
H10B H 0.1434 -0.1686 0.2728 0.042 Uiso 1 1 calc R .
C11 C 0.0087(4) -0.3670(7) 0.1932(3) 0.0272(14) Uani 1 1 d . .
C12 C -0.0606(4) -0.2591(7) 0.2098(3) 0.0290(14) Uani 1 1 d . .
H12 H -0.0343 -0.1868 0.2451 0.035 Uiso 1 1 calc R .
C13 C -0.1686(4) -0.2586(6) 0.1741(3) 0.0247(13) Uani 1 1 d . .
H13 H -0.2154 -0.1829 0.1848 0.030 Uiso 1 1 calc R .
C14 C -0.2099(4) -0.3642(6) 0.1235(3) 0.0214(12) Uani 1 1 d . .
C15 C -0.1403(4) -0.4721(7) 0.1069(3) 0.0286(14) Uani 1 1 d . .
H15 H -0.1673 -0.5464 0.0723 0.034 Uiso 1 1 calc R .
C16 C -0.0319(4) -0.4710(7) 0.1408(3) 0.0305(15) Uani 1 1 d . .
H16 H 0.0155 -0.5420 0.1283 0.037 Uiso 1 1 calc R .
C17 C -0.3273(4) -0.3664(7) 0.0870(3) 0.0225(12) Uani 1 1 d . .
C18 C 0.3109(4) 0.9151(7) -0.0068(3) 0.0360(16) Uani 1 1 d . .
H18 H 0.3589 0.9583 -0.0277 0.043 Uiso 1 1 calc R .
C19 C 0.2180(5) 1.0001(8) -0.0110(4) 0.052(2) Uani 1 1 d . .
H19 H 0.2022 1.0989 -0.0349 0.063 Uiso 1 1 calc R .
C20 C 0.1481(5) 0.9400(9) 0.0197(4) 0.062(2) Uani 1 1 d D .
C21 C 0.1737(5) 0.7947(8) 0.0528(4) 0.053(2) Uani 1 1 d . .
H21 H 0.1274 0.7497 0.0744 0.064 Uiso 1 1 calc R .
C22 C 0.2675(4) 0.7155(7) 0.0540(3) 0.0277(14) Uani 1 1 d . .
H22 H 0.2839 0.6144 0.0762 0.033 Uiso 1 1 calc R .
C23 C 0.0479(5) 1.0380(9) 0.0238(4) 0.029(2) Uani 0.722(11) 1 d PDU 1
H23A H 0.0550 1.1479 0.0056 0.035 Uiso 0.722(11) 1 calc PR 1
C24 C 0.0471(9) 1.0711(16) 0.0910(6) 0.092(5) Uani 0.722(11) 1 d PDU 1
H24A H -0.0200 1.1263 0.0899 0.138 Uiso 0.722(11) 1 calc PR 1
H24B H 0.1082 1.1410 0.1128 0.138 Uiso 0.722(11) 1 calc PR 1
H24C H 0.0525 0.9676 0.1143 0.138 Uiso 0.722(11) 1 calc PR 1
C23B C 0.0249(9) 0.956(3) -0.0218(7) 0.063(7) Uani 0.278(11) 1 d PDU 2
H23B H 0.0171 1.0205 -0.0618 0.076 Uiso 0.278(11) 1 calc PR 2
C24B C -0.054(2) 0.812(3) -0.0352(17) 0.086(10) Uani 0.278(11) 1 d PDU 2
H24D H -0.1140 0.8345 -0.0738 0.129 Uiso 0.278(11) 1 calc PR 2
H24E H -0.0809 0.7959 0.0015 0.129 Uiso 0.278(11) 1 calc PR 2
H24F H -0.0166 0.7125 -0.0419 0.129 Uiso 0.278(11) 1 calc PR 2
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'
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'
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 O1 161.14(15) 3_665 .
O2 Co1 N4 95.81(16) 3_665 .
O1 Co1 N4 94.00(15) . .
O2 Co1 O5 94.53(14) 3_665 1_665
O1 Co1 O5 96.63(15) . 1_665
N4 Co1 O5 112.15(16) . 1_665
O2 Co1 O6 85.79(13) 3_665 1_665
O1 Co1 O6 86.55(13) . 1_665
N4 Co1 O6 172.56(16) . 1_665
O5 Co1 O6 60.44(13) 1_665 1_665
O2 Co1 O6 83.15(14) 3_665 3
O1 Co1 O6 81.64(14) . 3
N4 Co1 O6 85.33(15) . 3
O5 Co1 O6 162.52(12) 1_665 3
O6 Co1 O6 102.08(11) 1_665 3
O2 Co1 C17 90.14(16) 3_665 1_665
O1 Co1 C17 91.85(15) . 1_665
N4 Co1 C17 142.47(18) . 1_665
O5 Co1 C17 30.32(15) 1_665 1_665
O6 Co1 C17 30.12(14) 1_665 1_665
O6 Co1 C17 132.20(15) 3 1_665
O2 Co1 Co1 81.19(10) 3_665 3_665
O1 Co1 Co1 80.58(10) . 3_665
N4 Co1 Co1 136.26(13) . 3_665
O5 Co1 Co1 111.58(10) 1_665 3_665
O6 Co1 Co1 51.14(10) 1_665 3_665
O6 Co1 Co1 50.94(8) 3 3_665
C17 Co1 Co1 81.26(13) 1_665 3_665
C1 O1 Co1 127.1(4) . .
C1 O2 Co1 126.1(3) . 3_665
C5 O3 C8 117.4(5) . .
C11 O4 C10 117.6(4) . .
C17 O5 Co1 93.7(3) . 1_445
C17 O6 Co1 84.9(3) . 1_445
C17 O6 Co1 162.8(3) . 3
Co1 O6 Co1 77.92(11) 1_445 3
C18 N4 C22 117.8(4) . .
C18 N4 Co1 123.4(3) . .
C22 N4 Co1 118.8(4) . .
O1 C1 O2 124.2(5) . .
O1 C1 C2 118.3(5) . .
O2 C1 C2 117.4(5) . .
C3 C2 C7 118.8(5) . .
C3 C2 C1 120.6(5) . .
C7 C2 C1 120.6(5) . .
C4 C3 C2 121.1(5) . .
C4 C3 H3 119.4 . .
C2 C3 H3 119.4 . .
C5 C4 C3 119.0(5) . .
C5 C4 H4 120.5 . .
C3 C4 H4 120.5 . .
O3 C5 C4 124.7(5) . .
O3 C5 C6 114.7(5) . .
C4 C5 C6 120.6(5) . .
C7 C6 C5 119.7(5) . .
C7 C6 H6 120.1 . .
C5 C6 H6 120.1 . .
C6 C7 C2 120.7(5) . .
C6 C7 H7 119.6 . .
C2 C7 H7 119.6 . .
O3 C8 C9 106.6(5) . .
O3 C8 H8A 110.4 . .
C9 C8 H8A 110.4 . .
O3 C8 H8B 110.4 . .
C9 C8 H8B 110.4 . .
H8A C8 H8B 108.6 . .
C10 C9 C8 112.5(5) . .
C10 C9 H9A 109.1 . .
C8 C9 H9A 109.1 . .
C10 C9 H9B 109.1 . .
C8 C9 H9B 109.1 . .
H9A C9 H9B 107.8 . .
O4 C10 C9 106.3(5) . .
O4 C10 H10A 110.5 . .
C9 C10 H10A 110.5 . .
O4 C10 H10B 110.5 . .
C9 C10 H10B 110.5 . .
H10A C10 H10B 108.7 . .
O4 C11 C12 125.4(5) . .
O4 C11 C16 115.4(5) . .
C12 C11 C16 119.2(5) . .
C11 C12 C13 119.1(5) . .
C11 C12 H12 120.4 . .
C13 C12 H12 120.4 . .
C14 C13 C12 122.1(5) . .
C14 C13 H13 119.0 . .
C12 C13 H13 119.0 . .
C13 C14 C15 118.8(5) . .
C13 C14 C17 121.4(5) . .
C15 C14 C17 119.8(5) . .
C16 C15 C14 119.9(5) . .
C16 C15 H15 120.1 . .
C14 C15 H15 120.1 . .
C15 C16 C11 121.0(5) . .
C15 C16 H16 119.5 . .
C11 C16 H16 119.5 . .
O6 C17 O5 121.0(5) . .
O6 C17 C14 118.5(5) . .
O5 C17 C14 120.5(5) . .
O6 C17 Co1 65.0(3) . 1_445
O5 C17 Co1 56.0(3) . 1_445
C14 C17 Co1 176.4(4) . 1_445
N4 C18 C19 122.9(5) . .
N4 C18 H18 118.6 . .
C19 C18 H18 118.6 . .
C18 C19 C20 119.3(6) . .
C18 C19 H19 120.4 . .
C20 C19 H19 120.4 . .
C21 C20 C19 118.2(5) . .
C21 C20 C23 119.1(6) . .
C19 C20 C23 122.5(6) . .
C21 C20 C23B 114.2(11) . .
C19 C20 C23B 113.5(10) . .
C23 C20 C23B 43.2(6) . .
C20 C21 C22 119.2(5) . .
C20 C21 H21 120.4 . .
C22 C21 H21 120.4 . .
N4 C22 C21 122.7(5) . .
N4 C22 H22 118.7 . .
C21 C22 H22 118.7 . .
C24 C23 C23 120.1(9) . 3_575
C24 C23 C20 114.0(7) . .
C23 C23 C20 106.6(7) 3_575 .
C24 C23 H23A 104.9 . .
C23 C23 H23A 104.9 3_575 .
C20 C23 H23A 104.9 . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C23B C23B C24B 96(2) 3_575 .
C23B C23B C20 103.8(10) 3_575 .
C24B C23B C20 123.2(19) . .
C23B C23B H23B 110.8 3_575 .
C24B C23B H23B 110.8 . .
C20 C23B H23B 110.8 . .
C23B C24B H24D 109.5 . .
C23B C24B H24E 109.5 . .
H24D C24B H24E 109.5 . .
C23B C24B H24F 109.5 . .
H24D C24B H24F 109.5 . .
H24E C24B H24F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O2 1.996(4) 3_665
Co1 O1 2.006(4) .
Co1 N4 2.074(4) .
Co1 O5 2.087(4) 1_665
Co1 O6 2.286(3) 1_665
Co1 O6 2.293(4) 3
Co1 C17 2.512(5) 1_665
Co1 Co1 2.8790(14) 3_665
O1 C1 1.264(6) .
O2 C1 1.283(6) .
O2 Co1 1.996(4) 3_665
O3 C5 1.367(6) .
O3 C8 1.424(6) .
O4 C11 1.352(6) .
O4 C10 1.445(7) .
O5 C17 1.271(6) .
O5 Co1 2.087(4) 1_445
O6 C17 1.266(6) .
O6 Co1 2.286(3) 1_445
O6 Co1 2.293(4) 3
N4 C18 1.328(7) .
N4 C22 1.340(6) .
C1 C2 1.479(7) .
C2 C3 1.391(7) .
C2 C7 1.391(7) .
C3 C4 1.384(7) .
C3 H3 0.9500 .
C4 C5 1.382(8) .
C4 H4 0.9500 .
C5 C6 1.393(8) .
C6 C7 1.370(7) .
C6 H6 0.9500 .
C7 H7 0.9500 .
C8 C9 1.515(7) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C10 1.510(7) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 C12 1.390(7) .
C11 C16 1.394(8) .
C12 C13 1.389(7) .
C12 H12 0.9500 .
C13 C14 1.377(7) .
C13 H13 0.9500 .
C14 C15 1.394(7) .
C14 C17 1.497(7) .
C15 C16 1.384(7) .
C15 H15 0.9500 .
C16 H16 0.9500 .
C17 Co1 2.512(5) 1_445
C18 C19 1.378(7) .
C18 H18 0.9500 .
C19 C20 1.380(8) .
C19 H19 0.9500 .
C20 C21 1.379(9) .
C20 C23 1.562(8) .
C20 C23B 1.594(12) .
C21 C22 1.379(7) .
C21 H21 0.9500 .
C22 H22 0.9500 .
C23 C24 1.498(12) .
C23 C23 1.497(13) 3_575
C23 H23A 1.0000 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C23B C23B 1.492(16) 3_575
C23B C24B 1.534(15) .
C23B H23B 1.0000 .
C24B H24D 0.9800 .
C24B H24E 0.9800 .
C24B H24F 0.9800 .
