#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:52:34 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180484 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/53/7215309.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_7215309
loop_
_publ_author_name
'Zou, Hua-Hong'
'He, Yan-Ping'
'Gui, Liu-Cheng'
'Liang, Fu-Pei'
_publ_section_title
;
 A new 8-connected porous coordination polymer: crystal structure and
 selective adsorption properties
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              3325
_journal_paper_doi               10.1039/c1ce05103b
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C50 H48 Co3 N6 O14 S3'
_chemical_formula_weight         1229.91
_chemical_name_systematic
;
?
;
_space_group_IT_number           54
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2ac'
_symmetry_space_group_name_H-M   'P c c 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            4
_cell_length_a                   16.744(6)
_cell_length_b                   15.092(6)
_cell_length_c                   22.518(8)
_cell_measurement_reflns_used    5591
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      0.997
_cell_volume                     5690(4)
_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  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0716
_diffrn_reflns_av_sigmaI/netI    0.0603
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            25484
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    1.041
_exptl_absorpt_correction_T_max  0.8034
_exptl_absorpt_correction_T_min  0.7454
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2524
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.038
_refine_diff_density_min         -0.873
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         4999
_refine_ls_number_restraints     678
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.1027
_refine_ls_R_factor_gt           0.0825
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1176P)²+17.8955P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2235
_refine_ls_wR_factor_ref         0.2415
_reflns_number_gt                4095
_reflns_number_total             4999
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05103b.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

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 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      Pcca
_cod_database_code               7215309
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z'
'-x, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'x, -y, z-1/2'
'-x-1/2, y, 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_assembly
_atom_site_disorder_group
Co1 Co 0.7500 0.5000 0.59732(5) 0.0340(3) Uani 1 2 d S . .
Co2 Co 0.72604(5) 0.73388(6) 0.61805(4) 0.0415(3) Uani 1 1 d . . .
N1 N 0.6624(4) 0.8544(4) 0.6120(3) 0.0599(15) Uani 1 1 d U . .
N2 N 0.2955(4) 1.2283(4) 0.8050(3) 0.0609(16) Uani 1 1 d U . .
O1 O 0.6715(3) 0.5377(3) 0.6636(2) 0.0556(12) Uani 1 1 d U . .
O2 O 0.6458(3) 0.6814(3) 0.6769(3) 0.0634(13) Uani 1 1 d U . .
O3 O 0.6774(3) 0.5492(3) 0.5316(2) 0.0511(11) Uani 1 1 d U . .
O4 O 0.6560(3) 0.6948(3) 0.5478(3) 0.0616(13) Uani 1 1 d U . .
O5 O 0.3094(2) 0.6267(3) 0.3960(2) 0.0444(10) Uani 1 1 d U . .
O6 O 0.3357(3) 0.7568(3) 0.4364(2) 0.0496(11) Uani 1 1 d U . .
S1 S 0.5000 0.65537(16) 0.7500 0.0564(7) Uani 1 2 d S . .
S2 S 0.49601(9) 0.69852(11) 0.49221(8) 0.0480(4) Uani 1 1 d . . .
C1 C 0.6322(4) 0.6000(4) 0.6842(3) 0.0442(14) Uani 1 1 d U . .
C2 C 0.5611(4) 0.5758(4) 0.7189(3) 0.0469(15) Uani 1 1 d U . .
C3 C 0.5359(4) 0.4931(4) 0.7329(3) 0.0574(18) Uani 1 1 d U . .
H3 H 0.5626 0.4418 0.7214 0.069 Uiso 1 1 calc R . .
C4 C 0.6402(4) 0.6212(4) 0.5254(3) 0.0453(14) Uani 1 1 d U . .
C5 C 0.5687(4) 0.6180(4) 0.4862(3) 0.0442(14) Uani 1 1 d U . .
C6 C 0.5467(4) 0.5540(5) 0.4475(3) 0.0503(15) Uani 1 1 d U . .
H6 H 0.5786 0.5053 0.4386 0.060 Uiso 1 1 calc R . .
C7 C 0.4705(4) 0.5681(5) 0.4219(3) 0.0481(15) Uani 1 1 d U . .
H7 H 0.4470 0.5300 0.3945 0.058 Uiso 1 1 calc R . .
C8 C 0.4353(3) 0.6442(4) 0.4420(3) 0.0426(14) Uani 1 1 d U . .
C9 C 0.3558(3) 0.6783(4) 0.4251(3) 0.0422(14) Uani 1 1 d U . .
C10 C 0.6730(7) 0.9149(7) 0.5733(5) 0.101(3) Uani 1 1 d U . .
H10 H 0.7161 0.9077 0.5477 0.121 Uiso 1 1 calc R . .
C11 C 0.6279(7) 0.9886(7) 0.5655(6) 0.108(3) Uani 1 1 d U . .
H11 H 0.6442 1.0309 0.5380 0.130 Uiso 1 1 calc R . .
C12 C 0.5649(6) 1.0015(6) 0.5942(5) 0.092(3) Uani 1 1 d U . .
C13 C 0.5588(8) 0.9464(8) 0.6433(7) 0.134(3) Uani 1 1 d U . .
H13 H 0.5214 0.9590 0.6726 0.161 Uiso 1 1 calc R . .
C14 C 0.6076(7) 0.8730(7) 0.6491(6) 0.115(3) Uani 1 1 d U . .
H14 H 0.6000 0.8356 0.6815 0.138 Uiso 1 1 calc R . .
C15 C 0.5106(8) 1.0793(7) 0.5844(6) 0.117(3) Uani 1 1 d U . .
H15A H 0.5432 1.1299 0.5737 0.140 Uiso 1 1 calc R . .
H15B H 0.4765 1.0662 0.5507 0.140 Uiso 1 1 calc R . .
C16 C 0.4594(8) 1.1050(7) 0.6345(6) 0.125(3) Uani 1 1 d U . .
H16A H 0.4278 1.0528 0.6433 0.149 Uiso 1 1 calc R . .
H16B H 0.4955 1.1124 0.6678 0.149 Uiso 1 1 calc R . .
C17 C 0.4061(8) 1.1761(8) 0.6382(6) 0.119(3) Uani 1 1 d U . .
H17A H 0.3630 1.1655 0.6103 0.142 Uiso 1 1 calc R . .
H17B H 0.4338 1.2291 0.6253 0.142 Uiso 1 1 calc R . .
C18 C 0.3705(7) 1.1942(7) 0.6967(5) 0.099(3) Uani 1 1 d U . .
C19 C 0.3650(7) 1.2768(7) 0.7182(5) 0.102(3) Uani 1 1 d U . .
H19 H 0.3872 1.3241 0.6976 0.122 Uiso 1 1 calc R . .
C20 C 0.3264(7) 1.2905(6) 0.7707(4) 0.089(3) Uani 1 1 d U . .
H20 H 0.3214 1.3488 0.7835 0.106 Uiso 1 1 calc R . .
C21 C 0.3070(7) 1.1463(7) 0.7856(4) 0.093(3) Uani 1 1 d U . .
H21 H 0.2888 1.0998 0.8091 0.112 Uiso 1 1 calc R . .
C22 C 0.3437(8) 1.1262(7) 0.7334(5) 0.111(3) Uani 1 1 d U . .
H22 H 0.3508 1.0674 0.7222 0.133 Uiso 1 1 calc R . .
N3 N 0.1747(8) 0.2173(17) 0.6127(11) 0.274(8) Uani 1 1 d DU A 1
C23 C 0.1504(9) 0.1825(18) 0.6713(13) 0.289(9) Uani 1 1 d DU A 1
H23 H 0.1464 0.2281 0.6990 0.346 Uiso 1 1 calc R A 1
C25 C 0.1885(15) 0.3130(18) 0.6061(12) 0.291(10) Uani 1 1 d DU A 1
H25A H 0.1457 0.3387 0.5836 0.436 Uiso 1 1 calc R A 1
H25B H 0.2381 0.3226 0.5857 0.436 Uiso 1 1 calc R A 1
H25C H 0.1908 0.3401 0.6446 0.436 Uiso 1 1 calc R A 1
C24 C 0.1796(16) 0.1405(17) 0.5718(12) 0.276(10) Uani 1 1 d DU A 1
H24A H 0.1393 0.0979 0.5821 0.414 Uiso 1 1 calc R A 1
H24B H 0.2313 0.1136 0.5750 0.414 Uiso 1 1 calc R A 1
H24C H 0.1712 0.1602 0.5317 0.414 Uiso 1 1 calc R A 1
O7 O 0.1337(11) 0.1091(15) 0.6945(11) 0.322(9) Uani 1 1 d DU A 1
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
O3 Co1 O3 87.8(3) . 2_665
O3 Co1 O1 174.46(19) . 2_665
O3 Co1 O1 92.5(2) 2_665 2_665
O3 Co1 O1 92.5(2) . .
O3 Co1 O1 174.46(18) 2_665 .
O1 Co1 O1 87.6(3) 2_665 .
O3 Co1 O5 90.16(18) . 6_656
O3 Co1 O5 95.62(17) 2_665 6_656
O1 Co1 O5 84.30(18) 2_665 6_656
O1 Co1 O5 89.92(18) . 6_656
O3 Co1 O5 95.62(17) . 5_666
O3 Co1 O5 90.16(18) 2_665 5_666
O1 Co1 O5 89.92(18) 2_665 5_666
O1 Co1 O5 84.30(18) . 5_666
O5 Co1 O5 172.0(2) 6_656 5_666
O2 Co2 O4 90.7(2) . .
O2 Co2 N1 92.5(2) . .
O4 Co2 N1 84.8(2) . .
O2 Co2 O5 103.25(18) . 6_656
O4 Co2 O5 92.34(18) . 6_656
N1 Co2 O5 164.0(2) . 6_656
O2 Co2 N2 86.3(3) . 4_576
O4 Co2 N2 177.1(2) . 4_576
N1 Co2 N2 95.5(3) . 4_576
O5 Co2 N2 88.1(2) 6_656 4_576
O2 Co2 O6 162.64(19) . 6_656
O4 Co2 O6 95.2(2) . 6_656
N1 Co2 O6 104.3(2) . 6_656
O5 Co2 O6 60.29(16) 6_656 6_656
N2 Co2 O6 87.5(2) 4_576 6_656
C14 N1 C10 113.0(8) . .
C14 N1 Co2 120.7(6) . .
C10 N1 Co2 126.2(6) . .
C20 N2 C21 114.5(8) . .
C20 N2 Co2 119.4(6) . 4_476
C21 N2 Co2 125.9(6) . 4_476
C1 O1 Co1 144.8(4) . .
C1 O2 Co2 125.4(4) . .
C4 O3 Co1 133.1(5) . .
C4 O4 Co2 133.4(4) . .
C9 O5 Co2 90.7(4) . 6_556
C9 O5 Co1 141.5(4) . 5_666
Co2 O5 Co1 112.06(18) 6_556 5_666
C9 O6 Co2 87.9(4) . 6_556
C2 S1 C2 91.8(4) 3_656 .
C5 S2 C8 91.7(3) . .
O1 C1 O2 126.6(6) . .
O1 C1 C2 116.2(6) . .
O2 C1 C2 117.2(6) . .
C3 C2 C1 127.2(6) . .
C3 C2 S1 111.3(5) . .
C1 C2 S1 121.5(5) . .
C2 C3 C3 112.8(4) . 3_656
O4 C4 O3 128.2(6) . .
O4 C4 C5 116.1(6) . .
O3 C4 C5 115.8(6) . .
C6 C5 C4 128.7(6) . .
C6 C5 S2 111.2(5) . .
C4 C5 S2 119.9(5) . .
C5 C6 C7 113.7(6) . .
C8 C7 C6 112.2(6) . .
C7 C8 C9 126.4(6) . .
C7 C8 S2 111.3(5) . .
C9 C8 S2 122.3(5) . .
O6 C9 O5 121.0(5) . .
O6 C9 C8 121.1(6) . .
O5 C9 C8 117.9(6) . .
N1 C10 C11 126.8(10) . .
C12 C11 C10 122.0(10) . .
C11 C12 C13 112.4(10) . .
C11 C12 C15 123.8(10) . .
C13 C12 C15 122.7(10) . .
C14 C13 C12 120.8(11) . .
N1 C14 C13 122.7(11) . .
C16 C15 C12 116.6(10) . .
C17 C16 C15 128.4(12) . .
C16 C17 C18 117.1(12) . .
C19 C18 C22 116.7(10) . .
C19 C18 C17 121.7(10) . .
C22 C18 C17 121.6(10) . .
C18 C19 C20 119.2(10) . .
N2 C20 C19 125.8(9) . .
N2 C21 C22 123.8(10) . .
C21 C22 C18 119.6(10) . .
C25 N3 C23 119(2) . .
C25 N3 C24 134(3) . .
C23 N3 C24 107(3) . .
O7 C23 N3 138(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O3 2.055(4) .
Co1 O3 2.055(4) 2_665
Co1 O1 2.069(4) 2_665
Co1 O1 2.069(4) .
Co1 O5 2.161(4) 6_656
Co1 O5 2.161(4) 5_666
Co2 O2 2.046(5) .
Co2 O4 2.056(5) .
Co2 N1 2.112(6) .
Co2 O5 2.160(4) 6_656
Co2 N2 2.164(7) 4_576
Co2 O6 2.236(5) 6_656
N1 C14 1.272(12) .
N1 C10 1.275(11) .
N2 C20 1.321(11) .
N2 C21 1.327(11) .
N2 Co2 2.164(7) 4_476
O1 C1 1.237(7) .
O2 C1 1.261(8) .
O3 C4 1.259(7) .
O4 C4 1.248(8) .
O5 C9 1.281(8) .
O5 Co2 2.160(4) 6_556
O5 Co1 2.161(4) 5_666
O6 C9 1.257(8) .
O6 Co2 2.236(5) 6_556
S1 C2 1.726(6) 3_656
S1 C2 1.726(6) .
S2 C5 1.726(6) .
S2 C8 1.726(7) .
C1 C2 1.471(8) .
C2 C3 1.354(9) .
C3 C3 1.430(13) 3_656
C4 C5 1.488(9) .
C5 C6 1.352(9) .
C6 C7 1.417(9) .
C7 C8 1.369(9) .
C8 C9 1.478(8) .
C10 C11 1.356(12) .
C11 C12 1.251(13) .
C12 C13 1.387(15) .
C12 C15 1.501(13) .
C13 C14 1.384(14) .
C15 C16 1.468(15) .
C16 C17 1.398(14) .
C17 C18 1.470(14) .
C18 C19 1.340(13) .
C18 C22 1.393(14) .
C19 C20 1.362(13) .
C21 C22 1.362(14) .
N3 C25 1.470(10) .
N3 C23 1.478(10) .
N3 C24 1.484(10) .
C23 O7 1.258(10) .
