#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:18:41 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180499 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/68/7216848.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_7216848
loop_
_publ_author_name
'Hu, Fei-Long'
'Wang, Shu-Long'
'Wu, Bing'
'Yu, Hong'
'Wang, Fan'
'Lang, Jian-Ping'
_publ_section_title
;
 Ligand geometry-directed assembly of seven entangled coordination
 polymers
;
_journal_issue                   28
_journal_name_full               CrystEngComm
_journal_page_first              6354
_journal_paper_doi               10.1039/c3ce42545b
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C64 H46 Co2 N8 O11'
_chemical_formula_weight         1218.93
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           52
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2bc'
_symmetry_space_group_name_H-M   'P n n a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.5322(17)
_cell_length_b                   22.025(8)
_cell_length_c                   15.088(3)
_cell_measurement_reflns_used    10878
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      34.7096
_cell_measurement_theta_min      2.5607
_cell_volume                     2835.4(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0571
_diffrn_reflns_av_sigmaI/netI    0.0302
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20988
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.70
_exptl_absorpt_coefficient_mu    0.656
_exptl_absorpt_correction_T_max  0.8800
_exptl_absorpt_correction_T_min  0.8746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1252
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.618
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.237
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         2505
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.237
_refine_ls_R_factor_all          0.1238
_refine_ls_R_factor_gt           0.1162
_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)+(0.0909P)²+5.5092P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2665
_refine_ls_wR_factor_ref         0.2721
_reflns_number_gt                2322
_reflns_number_total             2505
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce42545b2.cif
_cod_data_source_block           5
_cod_original_sg_symbol_H-M      Pnna
_cod_database_code               7216848
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z'
'x, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'-x, y-1/2, z-1/2'
'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
Co1 Co 0.16187(15) 0.2500 0.2500 0.0821(6) Uani 1 2 d S
N1 N 0.0067(7) 0.2304(3) 0.3466(4) 0.0862(16) Uani 1 1 d .
N2 N -0.1698(6) 0.1780(3) 0.4213(4) 0.0846(16) Uani 1 1 d .
O1 O 0.2103(10) 0.1441(6) 0.2353(5) 0.194(5) Uani 1 1 d .
O2 O 0.3417(11) 0.2164(5) 0.1692(7) 0.190(4) Uani 1 1 d .
O3 O 0.7500 0.0000 0.0364(6) 0.290(11) Uani 1 2 d S
C1 C 0.3149(14) 0.1591(6) 0.1915(8) 0.128(4) Uani 1 1 d .
C2 C 0.4349(9) 0.1154(4) 0.1557(5) 0.089(2) Uani 1 1 d .
C3 C 0.4288(12) 0.0551(5) 0.1705(5) 0.113(3) Uani 1 1 d .
H3 H 0.3503 0.0392 0.2065 0.136 Uiso 1 1 calc R
C4 C 0.5398(18) 0.0158(4) 0.1321(7) 0.145(4) Uani 1 1 d .
H4 H 0.5349 -0.0259 0.1415 0.174 Uiso 1 1 calc R
C5 C 0.6524(15) 0.0401(6) 0.0816(6) 0.144(5) Uani 1 1 d .
C6 C 0.6645(12) 0.0980(7) 0.0698(8) 0.160(5) Uani 1 1 d .
H6 H 0.7470 0.1136 0.0367 0.192 Uiso 1 1 calc R
C7 C 0.5563(12) 0.1359(5) 0.1058(7) 0.131(3) Uani 1 1 d .
H7 H 0.5658 0.1774 0.0959 0.157 Uiso 1 1 calc R
C8 C -0.0801(8) 0.1817(4) 0.3485(5) 0.089(2) Uani 1 1 d .
H8 H -0.0799 0.1525 0.3040 0.107 Uiso 1 1 calc R
C9 C -0.1355(10) 0.2284(4) 0.4698(6) 0.106(3) Uani 1 1 d .
H9 H -0.1786 0.2389 0.5242 0.127 Uiso 1 1 calc R
C10 C -0.0272(10) 0.2601(4) 0.4239(7) 0.108(3) Uani 1 1 d .
H10 H 0.0175 0.2965 0.4420 0.129 Uiso 1 1 calc R
C11 C -0.2703(7) 0.1281(4) 0.4443(4) 0.086(2) Uani 1 1 d .
C12 C -0.2897(8) 0.1121(4) 0.5318(4) 0.0846(19) Uani 1 1 d .
H12 H -0.2421 0.1347 0.5764 0.101 Uiso 1 1 calc R
C13 C -0.3800(8) 0.0626(4) 0.5525(4) 0.087(2) Uani 1 1 d .
H13 H -0.3927 0.0522 0.6119 0.104 Uiso 1 1 calc R
C14 C -0.4527(7) 0.0273(4) 0.4888(4) 0.083(2) Uani 1 1 d .
C15 C -0.4314(9) 0.0457(5) 0.4008(4) 0.114(3) Uani 1 1 d .
H15 H -0.4788 0.0234 0.3558 0.137 Uiso 1 1 calc R
C16 C -0.3432(9) 0.0952(5) 0.3788(5) 0.116(3) Uani 1 1 d .
H16 H -0.3327 0.1067 0.3198 0.139 Uiso 1 1 calc R
O4 O 0.644(5) 0.2500 0.2500 0.40(4) Uani 0.50 2 d SP
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
N1 Co1 N1 97.9(3) 3 .
N1 Co1 O2 145.7(4) 3 3
N1 Co1 O2 97.8(3) . 3
N1 Co1 O2 97.8(3) 3 .
N1 Co1 O2 145.7(4) . .
O2 Co1 O2 85.8(6) 3 .
N1 Co1 O1 88.4(3) 3 3
N1 Co1 O1 104.9(3) . 3
O2 Co1 O1 58.1(4) 3 3
O2 Co1 O1 105.9(4) . 3
N1 Co1 O1 104.9(3) 3 .
N1 Co1 O1 88.4(3) . .
O2 Co1 O1 105.9(4) 3 .
O2 Co1 O1 58.1(4) . .
O1 Co1 O1 160.0(5) 3 .
C8 N1 C10 104.7(6) . .
C8 N1 Co1 124.4(5) . .
C10 N1 Co1 130.8(6) . .
C8 N2 C9 105.6(7) . .
C8 N2 C11 125.8(7) . .
C9 N2 C11 128.5(6) . .
C1 O1 Co1 84.7(9) . .
C1 O2 Co1 93.6(8) . .
C5 O3 C5 121.3(10) . 2_655
O1 C1 O2 123.3(12) . .
O1 C1 C2 123.1(13) . .
O2 C1 C2 113.6(12) . .
C3 C2 C7 116.7(8) . .
C3 C2 C1 123.0(10) . .
C7 C2 C1 120.3(10) . .
C2 C3 C4 120.8(9) . .
C2 C3 H3 119.6 . .
C4 C3 H3 119.6 . .
C5 C4 C3 118.1(9) . .
C5 C4 H4 120.9 . .
C3 C4 H4 120.9 . .
C6 C5 C4 122.1(10) . .
C6 C5 O3 120.7(12) . .
C4 C5 O3 117.1(12) . .
C5 C6 C7 119.9(11) . .
C5 C6 H6 120.1 . .
C7 C6 H6 120.1 . .
C6 C7 C2 122.4(9) . .
C6 C7 H7 118.8 . .
C2 C7 H7 118.8 . .
N1 C8 N2 113.1(7) . .
N1 C8 H8 123.5 . .
N2 C8 H8 123.5 . .
C10 C9 N2 107.1(8) . .
C10 C9 H9 126.5 . .
N2 C9 H9 126.5 . .
C9 C10 N1 109.6(8) . .
C9 C10 H10 125.2 . .
N1 C10 H10 125.2 . .
C16 C11 C12 120.1(7) . .
C16 C11 N2 120.0(6) . .
C12 C11 N2 119.9(7) . .
C13 C12 C11 119.3(7) . .
C13 C12 H12 120.3 . .
C11 C12 H12 120.3 . .
C12 C13 C14 122.7(6) . .
C12 C13 H13 118.7 . .
C14 C13 H13 118.7 . .
C13 C14 C15 116.1(7) . .
C13 C14 C14 122.7(7) . 5_456
C15 C14 C14 121.2(8) . 5_456
C16 C15 C14 122.1(7) . .
C16 C15 H15 118.9 . .
C14 C15 H15 118.9 . .
C15 C16 C11 119.7(7) . .
C15 C16 H16 120.1 . .
C11 C16 H16 120.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N1 2.015(6) 3
Co1 N1 2.015(6) .
Co1 O2 2.095(8) 3
Co1 O2 2.095(8) .
Co1 O1 2.379(12) 3
Co1 O1 2.379(12) .
N1 C8 1.305(9) .
N1 C10 1.368(10) .
N2 C8 1.341(8) .
N2 C9 1.360(10) .
N2 C11 1.437(9) .
O1 C1 1.160(14) .
O2 C1 1.325(15) .
O3 C5 1.392(10) .
O3 C5 1.392(10) 2_655
C1 C2 1.505(12) .
C2 C3 1.348(11) .
C2 C7 1.358(12) .
C3 C4 1.408(14) .
C3 H3 0.9300 .
C4 C5 1.338(16) .
C4 H4 0.9300 .
C5 C6 1.292(17) .
C6 C7 1.358(14) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 H8 0.9300 .
C9 C10 1.350(11) .
C9 H9 0.9300 .
C10 H10 0.9300 .
C11 C16 1.374(11) .
C11 C12 1.376(9) .
C12 C13 1.373(10) .
C12 H12 0.9300 .
C13 C14 1.382(9) .
C13 H13 0.9300 .
C14 C15 1.401(8) .
C14 C14 1.487(14) 5_456
C15 C16 1.367(11) .
C15 H15 0.9300 .
C16 H16 0.9300 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N1 Co1 N1 C8 71.6(6) 3 .
O2 Co1 N1 C8 -139.0(7) 3 .
O2 Co1 N1 C8 -45.0(9) . .
O1 Co1 N1 C8 162.0(6) 3 .
O1 Co1 N1 C8 -33.2(6) . .
N1 Co1 N1 C10 -112.4(7) 3 .
O2 Co1 N1 C10 37.0(7) 3 .
O2 Co1 N1 C10 131.1(8) . .
O1 Co1 N1 C10 -22.0(7) 3 .
O1 Co1 N1 C10 142.8(7) . .
N1 Co1 O1 C1 93.3(7) 3 .
N1 Co1 O1 C1 -168.9(7) . .
O2 Co1 O1 C1 -71.3(7) 3 .
O2 Co1 O1 C1 3.3(7) . .
O1 Co1 O1 C1 -36.7(6) 3 .
N1 Co1 O2 C1 -105.5(7) 3 .
N1 Co1 O2 C1 11.0(10) . .
O2 Co1 O2 C1 108.8(8) 3 .
O1 Co1 O2 C1 163.9(7) 3 .
O1 Co1 O2 C1 -2.9(6) . .
Co1 O1 C1 O2 -5.3(11) . .
Co1 O1 C1 C2 173.6(9) . .
Co1 O2 C1 O1 6.0(13) . .
Co1 O2 C1 C2 -173.0(6) . .
O1 C1 C2 C3 1.2(15) . .
O2 C1 C2 C3 -179.8(9) . .
O1 C1 C2 C7 -179.0(10) . .
O2 C1 C2 C7 0.0(13) . .
C7 C2 C3 C4 -2.8(13) . .
C1 C2 C3 C4 177.0(8) . .
C2 C3 C4 C5 0.9(15) . .
C3 C4 C5 C6 2.2(18) . .
C3 C4 C5 O3 -173.0(8) . .
C5 O3 C5 C6 121.2(14) 2_655 .
C5 O3 C5 C4 -63.5(8) 2_655 .
C4 C5 C6 C7 -3(2) . .
O3 C5 C6 C7 171.9(10) . .
C5 C6 C7 C2 1.0(19) . .
C3 C2 C7 C6 2.0(15) . .
C1 C2 C7 C6 -177.9(10) . .
C10 N1 C8 N2 0.8(8) . .
Co1 N1 C8 N2 177.7(4) . .
C9 N2 C8 N1 -0.6(8) . .
C11 N2 C8 N1 -176.2(6) . .
C8 N2 C9 C10 0.1(9) . .
C11 N2 C9 C10 175.6(6) . .
N2 C9 C10 N1 0.3(10) . .
C8 N1 C10 C9 -0.7(9) . .
Co1 N1 C10 C9 -177.3(5) . .
C8 N2 C11 C16 -32.7(10) . .
C9 N2 C11 C16 152.7(8) . .
C8 N2 C11 C12 145.3(7) . .
C9 N2 C11 C12 -29.3(11) . .
C16 C11 C12 C13 1.2(11) . .
N2 C11 C12 C13 -176.8(6) . .
C11 C12 C13 C14 0.3(11) . .
C12 C13 C14 C15 -1.0(11) . .
C12 C13 C14 C14 178.4(7) . 5_456
C13 C14 C15 C16 0.4(12) . .
C14 C14 C15 C16 -179.1(9) 5_456 .
C14 C15 C16 C11 1.1(14) . .
C12 C11 C16 C15 -1.8(13) . .
N2 C11 C16 C15 176.2(8) . .
