#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:37:17 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180088 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/34/7053480.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_7053480
loop_
_publ_author_name
'Rajput, Lalit'
'Biradha, Kumar'
_publ_section_title
;
 Assembling coordination networks of bis-amido pyridines via hydrogen
 bonds: isostructurality and large hydrophobic cavities for guest
 inclusion
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2415
_journal_paper_doi               10.1039/c0nj00070a
_journal_volume                  34
_journal_year                    2010
_chemical_formula_sum            'C28 H33 Cu N9 O6 S2'
_chemical_formula_weight         719.29
_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                95.279(7)
_cell_angle_beta                 98.762(7)
_cell_angle_gamma                111.365(7)
_cell_formula_units_Z            2
_cell_length_a                   11.099(3)
_cell_length_b                   12.396(3)
_cell_length_c                   13.677(3)
_cell_measurement_reflns_used    6390
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      1.79
_cell_volume                     1709.6(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'Bruker-APEX-2 CCD area detector'
_diffrn_measurement_method       hemisphere
_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  0.0855
_diffrn_reflns_av_sigmaI/netI    0.0928
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20411
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.814
_exptl_absorpt_correction_T_max  0.921
_exptl_absorpt_correction_T_min  0.872
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             746
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.303
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     396
_refine_ls_number_reflns         6390
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.944
_refine_ls_R_factor_all          0.1459
_refine_ls_R_factor_gt           0.0860
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1600P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2138
_refine_ls_wR_factor_ref         0.2407
_reflns_number_gt                3749
_reflns_number_total             6390
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0nj00070a.txt
_cod_data_source_block           12
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1709.5(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7053480
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
Cu1 Cu 0.0000 0.5000 0.0000 0.0369(3) Uani 1 2 d S
Cu2 Cu 0.5000 1.5000 1.0000 0.0413(3) Uani 1 2 d S
S100 S 0.23793(17) 1.72200(14) 1.03017(14) 0.0554(5) Uani 1 1 d .
N100 N 0.4086(5) 1.6065(4) 1.0163(4) 0.0437(11) Uiso 1 1 d .
C100 C 0.3374(5) 1.6546(5) 1.0204(4) 0.0359(12) Uiso 1 1 d .
S200 S 0.28700(18) 0.30185(16) 0.05617(16) 0.0615(5) Uani 1 1 d .
N200 N 0.1028(5) 0.4030(4) 0.0137(4) 0.0444(11) Uani 1 1 d .
C200 C 0.1782(6) 0.3616(5) 0.0307(4) 0.0385(12) Uani 1 1 d .
N11 N 0.0021(5) 0.5141(4) 0.1506(3) 0.0402(11) Uani 1 1 d .
N12 N 0.0830(6) 0.7533(4) 0.3536(4) 0.0595(15) Uani 1 1 d .
H12 H 0.0826 0.8026 0.3134 0.071 Uiso 1 1 calc R
C11 C 0.0485(6) 0.6389(5) 0.3094(4) 0.0446(14) Uani 1 1 d .
C12 C 0.0316(6) 0.6195(5) 0.2052(4) 0.0417(13) Uani 1 1 d .
H12A H 0.0412 0.6831 0.1717 0.050 Uiso 1 1 calc R
C13 C -0.0158(7) 0.4227(5) 0.2000(4) 0.0484(15) Uani 1 1 d .
H13 H -0.0355 0.3489 0.1640 0.058 Uiso 1 1 calc R
C14 C -0.0061(8) 0.4342(6) 0.3022(5) 0.0601(18) Uani 1 1 d .
H14 H -0.0224 0.3686 0.3340 0.072 Uiso 1 1 calc R
C15 C 0.0275(7) 0.5419(6) 0.3561(5) 0.0581(17) Uani 1 1 d .
H15 H 0.0364 0.5503 0.4255 0.070 Uiso 1 1 calc R
N21 N 0.4017(5) 1.4434(4) 0.8545(4) 0.0454(12) Uani 1 1 d .
N22 N 0.2581(6) 1.1692(4) 0.6801(4) 0.0551(14) Uani 1 1 d .
H22 H 0.2700 1.1279 0.7251 0.066 Uiso 1 1 calc R
C21 C 0.2940(7) 1.2888(5) 0.7131(5) 0.0510(15) Uani 1 1 d .
C22 C 0.3606(6) 1.3299(5) 0.8138(4) 0.0458(14) Uani 1 1 d .
H22A H 0.3764 1.2772 0.8530 0.055 Uiso 1 1 calc R
C23 C 0.3760(7) 1.5180(5) 0.7983(5) 0.0543(16) Uani 1 1 d .
H23 H 0.4051 1.5967 0.8259 0.065 Uiso 1 1 calc R
O31 O 0.1203(7) 0.7391(5) 0.5190(4) 0.096(2) Uani 1 1 d .
C24 C 0.3075(7) 1.4813(6) 0.7007(5) 0.0594(18) Uani 1 1 d .
H24 H 0.2889 1.5350 0.6642 0.071 Uiso 1 1 calc R
C25 C 0.2663(7) 1.3666(6) 0.6567(5) 0.0595(18) Uani 1 1 d .
H25 H 0.2209 1.3419 0.5905 0.071 Uiso 1 1 calc R
O34 O 0.1822(8) 1.1580(5) 0.5165(4) 0.113(3) Uani 1 1 d .
C31 C 0.1172(8) 0.7975(6) 0.4524(5) 0.065(2) Uani 1 1 d .
C32 C 0.1608(10) 0.9308(6) 0.4709(5) 0.084(3) Uani 1 1 d .
H32A H 0.2413 0.9653 0.4459 0.101 Uiso 1 1 calc .
H32B H 0.0935 0.9513 0.4325 0.101 Uiso 1 1 calc .
C33 C 0.1841(10) 0.9824(6) 0.5755(5) 0.081(3) Uani 1 1 d .
H33A H 0.2604 0.9731 0.6127 0.097 Uiso 1 1 calc .
H33B H 0.1084 0.9411 0.6039 0.097 Uiso 1 1 calc .
C34 C 0.2074(8) 1.1120(6) 0.5868(5) 0.068(2) Uani 1 1 d .
O300 O 0.6494(9) -0.0435(6) 0.1830(6) 0.112(2) Uani 1 1 d .
N300 N 0.5360(11) 0.0690(9) 0.1671(7) 0.121(3) Uani 1 1 d .
C301 C 0.6514(16) 0.1750(10) 0.2183(12) 0.166(6) Uani 1 1 d .
H30A H 0.6285 0.2425 0.2173 0.250 Uiso 1 1 calc R
H30B H 0.7234 0.1849 0.1842 0.250 Uiso 1 1 calc R
H30C H 0.6773 0.1664 0.2864 0.250 Uiso 1 1 calc R
C302 C 0.4234(18) 0.0872(17) 0.1300(16) 0.234(11) Uani 1 1 d .
H30D H 0.4398 0.1691 0.1450 0.351 Uiso 1 1 calc R
H30E H 0.3527 0.0425 0.1604 0.351 Uiso 1 1 calc R
H30F H 0.3996 0.0627 0.0587 0.351 Uiso 1 1 calc R
C300 C 0.5531(13) -0.0226(10) 0.1609(11) 0.142(6) Uani 1 1 d .
H300 H 0.4770 -0.0885 0.1339 0.171 Uiso 1 1 calc R
O400 O 0.0698(11) -0.0956(7) 0.2161(6) 0.144(3) Uani 1 1 d .
N400 N 0.0034(10) 0.0454(8) 0.1700(7) 0.106(3) Uani 1 1 d .
C400 C -0.0033(15) -0.0597(9) 0.1656(9) 0.123(4) Uani 1 1 d .
H400 H -0.0721 -0.1157 0.1183 0.148 Uiso 1 1 calc R
C401 C -0.0809(15) 0.0793(14) 0.0929(15) 0.201(9) Uani 1 1 d .
H40A H -0.0279 0.1222 0.0493 0.301 Uiso 1 1 calc R
H40B H -0.1187 0.1275 0.1254 0.301 Uiso 1 1 calc R
H40C H -0.1503 0.0098 0.0543 0.301 Uiso 1 1 calc R
C402 C 0.0905(17) 0.1337(11) 0.2464(10) 0.166(7) Uani 1 1 d .
H40D H 0.0895 0.1047 0.3091 0.249 Uiso 1 1 calc R
H40E H 0.0642 0.1994 0.2500 0.249 Uiso 1 1 calc R
H40F H 0.1781 0.1580 0.2329 0.249 Uiso 1 1 calc R
O502 O 0.5281(16) 0.7353(12) 0.6322(9) 0.237(7) Uani 1 1 d .
N500 N 0.4946(16) 0.7868(13) 0.5652(10) 0.162(5) Uani 1 1 d .
O501 O 0.5124(17) 0.8862(12) 0.5674(13) 0.233(7) Uani 1 1 d .
C501 C 0.4411(9) 0.7102(10) 0.4666(6) 0.146(6) Uani 1 1 d G
C502 C 0.4219(10) 0.7612(9) 0.3823(10) 0.196(9) Uani 1 1 d G
H502 H 0.4416 0.8415 0.3889 0.235 Uiso 1 1 calc R
C503 C 0.3733(9) 0.6923(15) 0.2880(7) 0.199(11) Uani 1 1 d G
H503 H 0.3605 0.7265 0.2316 0.238 Uiso 1 1 calc R
C504 C 0.3438(8) 0.5723(14) 0.2781(6) 0.167(9) Uani 1 1 d G
H504 H 0.3113 0.5262 0.2150 0.200 Uiso 1 1 calc R
C505 C 0.3630(10) 0.5213(9) 0.3623(10) 0.192(8) Uani 1 1 d G
H505 H 0.3433 0.4410 0.3557 0.230 Uiso 1 1 calc R
C506 C 0.4116(10) 0.5902(11) 0.4566(7) 0.152(6) Uani 1 1 d G
H506 H 0.4244 0.5560 0.5130 0.183 Uiso 1 1 calc R
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'
Cu Cu 0.3201 1.2651 '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'
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
N200 Cu1 N200 180 2_565 .
N200 Cu1 N11 89.94(19) 2_565 2_565
N200 Cu1 N11 90.06(19) . 2_565
N200 Cu1 N11 90.06(19) 2_565 .
N200 Cu1 N11 89.94(19) . .
N11 Cu1 N11 180 2_565 .
N100 Cu2 N100 180 2_687 .
N100 Cu2 N21 90.15(19) 2_687 2_687
N100 Cu2 N21 89.85(19) . 2_687
N100 Cu2 N21 89.85(19) 2_687 .
N100 Cu2 N21 90.15(19) . .
N21 Cu2 N21 180 2_687 .
C100 N100 Cu2 169.6(5) . .
N100 C100 S100 178.1(5) . .
C200 N200 Cu1 169.2(5) . .
N200 C200 S200 179.6(5) . .
C13 N11 C12 117.2(5) . .
C13 N11 Cu1 122.5(3) . .
C12 N11 Cu1 120.1(4) . .
C31 N12 C11 127.9(6) . .
C15 C11 N12 127.5(5) . .
C15 C11 C12 116.5(5) . .
N12 C11 C12 116.0(5) . .
N11 C12 C11 123.8(5) . .
N11 C13 C14 122.2(5) . .
C15 C14 C13 119.5(6) . .
C14 C15 C11 120.7(6) . .
C22 N21 C23 118.8(5) . .
C22 N21 Cu2 120.5(4) . .
C23 N21 Cu2 120.7(4) . .
C34 N22 C21 127.2(6) . .
C25 C21 C22 118.7(5) . .
C25 C21 N22 125.5(6) . .
C22 C21 N22 115.7(5) . .
N21 C22 C21 121.7(5) . .
N21 C23 C24 121.7(6) . .
C25 C24 C23 120.8(6) . .
C24 C25 C21 118.3(6) . .
O31 C31 N12 124.2(6) . .
O31 C31 C32 123.7(6) . .
N12 C31 C32 112.0(6) . .
C33 C32 C31 114.7(6) . .
C32 C33 C34 111.8(6) . .
O34 C34 N22 123.6(7) . .
O34 C34 C33 122.4(6) . .
N22 C34 C33 114.0(6) . .
C300 N300 C302 128.1(13) . .
C300 N300 C301 116.1(11) . .
C302 N300 C301 115.8(12) . .
N300 C300 O300 131.9(12) . .
C400 N400 C402 121.3(12) . .
C400 N400 C401 121.4(13) . .
C402 N400 C401 117.3(11) . .
O400 C400 N400 127.6(13) . .
O501 N500 O502 129.8(18) . .
O501 N500 C501 117.3(16) . .
O502 N500 C501 112.3(14) . .
C502 C501 C506 120.0 . .
C502 C501 N500 118.3(11) . .
C506 C501 N500 121.7(11) . .
C501 C502 C503 120.0 . .
C504 C503 C502 120.0 . .
C503 C504 C505 120.0 . .
C504 C505 C506 120.0 . .
C505 C506 C501 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N200 1.939(5) 2_565
Cu1 N200 1.939(5) .
Cu1 N11 2.047(4) 2_565
Cu1 N11 2.047(4) .
Cu2 N100 1.952(5) 2_687
Cu2 N100 1.952(5) .
Cu2 N21 2.041(5) 2_687
Cu2 N21 2.041(5) .
S100 C100 1.622(6) .
N100 C100 1.155(7) .
S200 C200 1.643(6) .
N200 C200 1.137(7) .
N11 C13 1.342(7) .
N11 C12 1.344(7) .
N12 C31 1.352(8) .
N12 C11 1.378(7) .
C11 C15 1.375(9) .
C11 C12 1.395(8) .
C13 C14 1.374(9) .
C14 C15 1.356(9) .
N21 C22 1.345(7) .
N21 C23 1.335(7) .
N22 C34 1.331(8) .
N22 C21 1.397(7) .
C21 C25 1.379(9) .
C21 C22 1.410(8) .
C23 C24 1.377(9) .
O31 C31 1.218(8) .
C24 C25 1.371(9) .
O34 C34 1.210(8) .
C31 C32 1.526(9) .
C32 C33 1.456(10) .
C33 C34 1.519(10) .
O300 C300 1.191(13) .
N300 C300 1.215(14) .
N300 C302 1.380(15) .
N300 C301 1.479(16) .
O400 C400 1.217(14) .
N400 C400 1.273(12) .
N400 C402 1.391(16) .
N400 C401 1.494(15) .
O502 N500 1.250(16) .
N500 O501 1.171(15) .
N500 C501 1.478(15) .
C501 C502 1.3900 .
C501 C506 1.3900 .
C502 C503 1.3900 .
C503 C504 1.3900 .
C504 C505 1.3900 .
C505 C506 1.3900 .
