#------------------------------------------------------------------------------
#$Date: 2017-09-25 15:15:27 +0200 (lun 25 de sep de 2017) $
#$Revision: 201253 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/92/7229232.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_7229232
loop_
_publ_author_name
'Park, In-Hyeok'
'Herng, Tun Seng'
'Ju, Huiyeong'
'Ding, Jun'
'Lee, Shim Sung'
'Vittal, Jagadese J.'
_publ_section_title
;
 Synthesis, structures and magnetic properties of isoreticular
 polyrotaxane-type two-dimensional coordination polymers
;
_journal_issue                   72
_journal_name_full               'RSC Adv.'
_journal_page_first              45582
_journal_paper_doi               10.1039/C7RA07637A
_journal_volume                  7
_journal_year                    2017
_chemical_formula_sum            'C38 H28 Co2 N2 O14 S2'
_chemical_formula_weight         918.60
_chemical_name_systematic        1
_space_group_crystal_system      orthorhombic
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2017-08-08 deposited with the CCDC.
2017-09-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.7549(11)
_cell_length_b                   13.7620(11)
_cell_length_c                   21.742(2)
_cell_measurement_reflns_used    3426
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.88
_cell_measurement_theta_min      2.37
_cell_volume                     3816.4(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0771
_diffrn_reflns_av_unetI/netI     0.0470
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            22762
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.987
_diffrn_reflns_theta_min         1.873
_exptl_absorpt_coefficient_mu    1.052
_exptl_absorpt_correction_T_max  0.903
_exptl_absorpt_correction_T_min  0.824
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2014)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.174
_exptl_crystal_size_mid          0.134
_exptl_crystal_size_min          0.105
_refine_diff_density_max         1.734
_refine_diff_density_min         -1.703
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.203
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         2021
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      1.207
_refine_ls_R_factor_all          0.1405
_refine_ls_R_factor_gt           0.1187
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0469P)²+165.6585P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2604
_refine_ls_wR_factor_ref         0.2696
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1586
_reflns_number_total             2021
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ra07637a2.cif
_cod_data_source_block           xtl1r
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        3816.5(6)
_cod_database_code               7229232
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.838
_shelx_estimated_absorpt_t_max   0.898
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'x+1/2, -y+1/2, z-1/2'
'-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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Co1 Co 0.0000 0.70203(18) 0.2500 0.0205(6) Uani 1 4 d S T P
Co2 Co 0.0000 0.89372(16) 0.2500 0.0168(6) Uani 1 4 d S T P
S1 S 0.5000 0.8040(2) -0.01530(14) 0.0255(8) Uani 1 2 d S T P
O1 O 0.1131(5) 0.7182(4) 0.1849(3) 0.0295(16) Uani 1 1 d . . .
O2 O 0.1106(6) 0.8808(5) 0.1849(4) 0.047(2) Uani 1 1 d . . .
O3 O 0.5000 0.7166(7) -0.0505(4) 0.029(2) Uani 1 2 d S T P
O4 O 0.5000 0.8972(7) -0.0475(5) 0.035(2) Uani 1 2 d S T P
N1 N 0.0000 0.5554(10) 0.2500 0.019(3) Uani 1 4 d S TU P
N2 N 0.0000 0.0426(11) 0.2500 0.022(3) Uani 1 4 d S T P
C1 C 0.0000 0.5011(19) 0.2013(11) 0.081(6) Uani 1 2 d S TU P
H1 H 0.0000 0.5333 0.1627 0.097 Uiso 1 2 calc R U P
C2 C 0.0000 0.4055(14) 0.2003(10) 0.068(6) Uani 1 2 d S TU P
H2 H 0.0000 0.3737 0.1616 0.081 Uiso 1 2 calc R U P
C3 C 0.0000 0.3524(16) 0.2500 0.039(5) Uani 1 4 d S TU P
C4 C 0.0000 0.2459(12) 0.2500 0.018(4) Uani 1 4 d S TU P
C5 C -0.090(2) 0.1943(17) 0.2500 0.082(7) Uani 1 2 d S TU P
H5 H -0.1553 0.2273 0.2500 0.098 Uiso 1 2 calc R U P
C6 C -0.0878(17) 0.0906(13) 0.2500 0.061(5) Uani 1 2 d S TU P
H6 H -0.1521 0.0559 0.2500 0.073 Uiso 1 2 calc R U P
C7 C 0.1437(8) 0.7968(7) 0.1669(5) 0.032(2) Uani 1 1 d . . .
C8 C 0.2292(8) 0.7999(7) 0.1196(5) 0.034(2) Uani 1 1 d . . .
C9 C 0.2708(8) 0.7149(7) 0.0973(5) 0.031(2) Uani 1 1 d . . .
H9 H 0.2429 0.6547 0.1110 0.038 Uiso 1 1 calc R U .
C10 C 0.3527(8) 0.7149(7) 0.0551(5) 0.032(2) Uani 1 1 d . . .
H10 H 0.3807 0.6555 0.0401 0.039 Uiso 1 1 calc R U .
C11 C 0.3920(7) 0.8015(7) 0.0356(4) 0.0257(19) Uani 1 1 d . . .
C12 C 0.3520(9) 0.8896(7) 0.0562(5) 0.043(3) Uani 1 1 d . . .
H12 H 0.3793 0.9495 0.0416 0.052 Uiso 1 1 calc R U .
C13 C 0.2713(10) 0.8879(8) 0.0987(6) 0.047(3) Uani 1 1 d . . .
H13 H 0.2441 0.9474 0.1140 0.057 Uiso 1 1 calc R U .
O1S O 0.5000 0.4969(11) -0.0706(8) 0.079(5) Uani 1 2 d DS T P
H1S H 0.5000 0.529(9) -0.107(5) 0.02(3) Uiso 1 2 d DS . P
H2S H 0.5000 0.546(11) -0.043(7) 0.06(6) Uiso 1 2 d DS . P
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'
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'
S S 0.1246 0.1234 '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
N1 Co1 O1 96.27(18) . 10_556
N1 Co1 O1 96.27(18) . 12
O1 Co1 O1 167.5(4) 10_556 12
N1 Co1 O1 96.27(18) . 3
O1 Co1 O1 90.4(4) 10_556 3
O1 Co1 O1 88.2(4) 12 3
N1 Co1 O1 96.27(18) . .
O1 Co1 O1 88.2(4) 10_556 .
O1 Co1 O1 90.4(4) 12 .
O1 Co1 O1 167.5(4) 3 .
N1 Co1 Co2 180.0 . .
O1 Co1 Co2 83.73(18) 10_556 .
O1 Co1 Co2 83.73(18) 12 .
O1 Co1 Co2 83.73(18) 3 .
O1 Co1 Co2 83.73(18) . .
O2 Co2 O2 89.3(5) . 12
O2 Co2 O2 89.8(5) . 10_556
O2 Co2 O2 169.9(4) 12 10_556
O2 Co2 O2 169.9(4) . 3
O2 Co2 O2 89.8(5) 12 3
O2 Co2 O2 89.3(5) 10_556 3
O2 Co2 N2 95.1(2) . 1_565
O2 Co2 N2 95.1(2) 12 1_565
O2 Co2 N2 95.1(2) 10_556 1_565
O2 Co2 N2 95.1(2) 3 1_565
O2 Co2 Co1 84.9(2) . .
O2 Co2 Co1 84.9(2) 12 .
O2 Co2 Co1 84.9(2) 10_556 .
O2 Co2 Co1 84.9(2) 3 .
N2 Co2 Co1 180.0 1_565 .
O3 S1 O4 118.9(6) . .
O3 S1 C11 108.6(4) . 12_655
O4 S1 C11 108.5(4) . 12_655
O3 S1 C11 108.6(4) . .
O4 S1 C11 108.5(4) . .
C11 S1 C11 102.5(6) 12_655 .
C7 O1 Co1 123.3(6) . .
C7 O2 Co2 121.5(6) . .
C1 N1 C1 110(3) . 10_556
C1 N1 Co1 125.2(13) . .
C1 N1 Co1 125.2(13) 10_556 .
C6 N2 C6 119(2) . 3
C6 N2 Co2 120.6(11) . 1_545
C6 N2 Co2 120.6(11) 3 1_545
N1 C1 C2 126(2) . .
C3 C2 C1 123(2) . .
C2 C3 C2 112(2) . 10_556
C2 C3 C4 124.1(12) . .
C2 C3 C4 124.1(12) 10_556 .
C5 C4 C5 116(2) . 3
C5 C4 C3 121.8(12) . .
C5 C4 C3 121.8(12) 3 .
C4 C5 C6 121(2) . .
N2 C6 C5 122(2) . .
O1 C7 O2 126.5(9) . .
O1 C7 C8 118.7(9) . .
O2 C7 C8 114.8(9) . .
C9 C8 C13 118.4(9) . .
C9 C8 C7 119.9(9) . .
C13 C8 C7 121.7(9) . .
C8 C9 C10 121.5(9) . .
C11 C10 C9 118.9(8) . .
C10 C11 C12 121.8(9) . .
C10 C11 S1 120.0(7) . .
C12 C11 S1 118.1(7) . .
C13 C12 C11 118.3(9) . .
C12 C13 C8 121.1(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N1 2.018(14) .
Co1 O1 2.032(7) 10_556
Co1 O1 2.032(7) 12
Co1 O1 2.032(7) 3
Co1 O1 2.032(7) .
Co1 Co2 2.638(3) .
Co2 O2 2.007(7) .
Co2 O2 2.007(7) 12
Co2 O2 2.007(7) 10_556
Co2 O2 2.007(7) 3
Co2 N2 2.049(16) 1_565
S1 O3 1.425(9) .
S1 O4 1.461(10) .
S1 C11 1.766(9) 12_655
S1 C11 1.767(9) .
O1 C7 1.215(12) .
O2 C7 1.292(12) .
N1 C1 1.30(2) .
N1 C1 1.30(2) 10_556
N2 C6 1.30(2) .
N2 C6 1.30(2) 3
N2 Co2 2.049(16) 1_545
C1 C2 1.32(3) .
C2 C3 1.30(2) .
C3 C2 1.30(2) 10_556
C3 C4 1.47(3) .
C4 C5 1.35(3) .
C4 C5 1.35(3) 3
C5 C6 1.43(3) .
C7 C8 1.500(14) .
C8 C9 1.373(13) .
C8 C13 1.400(14) .
C9 C10 1.391(14) .
C10 C11 1.360(13) .
C11 C12 1.391(14) .
C12 C13 1.382(15) .
