#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:37:17 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180088 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/34/7053479.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_7053479
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            'C44 H50 Cu N8 O4 S2'
_chemical_formula_weight         882.58
_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                105.255(5)
_cell_angle_beta                 100.958(6)
_cell_angle_gamma                90.074(5)
_cell_formula_units_Z            1
_cell_length_a                   7.4296(13)
_cell_length_b                   10.7026(19)
_cell_length_c                   14.433(3)
_cell_measurement_reflns_used    3343
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.22
_cell_measurement_theta_min      1.49
_cell_volume                     1085.4(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.954
_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  0.0449
_diffrn_reflns_av_sigmaI/netI    0.0484
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11320
_diffrn_reflns_theta_full        24.22
_diffrn_reflns_theta_max         24.22
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    0.651
_exptl_absorpt_correction_T_max  0.937
_exptl_absorpt_correction_T_min  0.889
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             463
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.419
_refine_diff_density_min         -0.547
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.405
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         3343
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.405
_refine_ls_R_factor_all          0.0917
_refine_ls_R_factor_gt           0.0738
_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)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1978
_refine_ls_wR_factor_ref         0.2044
_reflns_number_gt                2687
_reflns_number_total             3343
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0nj00070a.txt
_cod_data_source_block           11
_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 

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      P-1
_cod_database_code               7053479
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 1.5000 0.5000 0.0000 0.0337(3) Uani 1 2 d S
S100 S 1.7558(2) 0.15373(16) -0.20495(12) 0.0576(5) Uani 1 1 d .
C100 C 1.6760(7) 0.2796(5) -0.1373(4) 0.0375(12) Uani 1 1 d .
N100 N 1.6175(6) 0.3686(5) -0.0891(3) 0.0472(11) Uani 1 1 d .
O300 O 1.2355(6) 0.5144(5) -0.1331(3) 0.0680(13) Uani 1 1 d .
N300 N 1.1191(7) 0.4814(5) -0.2956(4) 0.0520(12) Uani 1 1 d .
C301 C 1.0476(12) 0.3919(8) -0.3905(6) 0.087(2) Uani 1 1 d .
H30A H 1.0177 0.4394 -0.4388 0.131 Uiso 1 1 calc R
H30B H 0.9393 0.3456 -0.3873 0.131 Uiso 1 1 calc R
H30C H 1.1387 0.3315 -0.4083 0.131 Uiso 1 1 calc R
C302 C 1.1407(11) 0.6169(7) -0.2944(6) 0.076(2) Uani 1 1 d .
H30D H 1.0945 0.6267 -0.3588 0.114 Uiso 1 1 calc R
H30E H 1.2684 0.6447 -0.2748 0.114 Uiso 1 1 calc R
H30F H 1.0736 0.6687 -0.2489 0.114 Uiso 1 1 calc R
C303 C 1.1720(9) 0.4434(6) -0.2152(5) 0.0641(18) Uani 1 1 d .
H303 H 1.1601 0.3550 -0.2210 0.077 Uiso 1 1 calc R
N11 N 1.3649(5) 0.3552(4) 0.0304(3) 0.0335(9) Uani 1 1 d .
C11 C 1.3800(6) 0.1599(4) 0.0827(3) 0.0287(10) Uani 1 1 d .
C12 C 1.4606(6) 0.2608(5) 0.0587(3) 0.0334(11) Uani 1 1 d .
H12 H 1.5869 0.2632 0.0622 0.040 Uiso 1 1 calc R
C13 C 1.1838(7) 0.3516(5) 0.0236(4) 0.0419(13) Uani 1 1 d .
H13 H 1.1174 0.4172 0.0042 0.050 Uiso 1 1 calc R
C14 C 1.0917(7) 0.2534(6) 0.0445(4) 0.0435(13) Uani 1 1 d .
H14 H 0.9647 0.2524 0.0381 0.052 Uiso 1 1 calc R
C15 C 1.1879(6) 0.1580(5) 0.0743(4) 0.0385(12) Uani 1 1 d .
H15 H 1.1271 0.0920 0.0891 0.046 Uiso 1 1 calc R
O20 O 1.7639(5) 0.1110(4) 0.0978(3) 0.0462(9) Uani 1 1 d .
N21 N 1.4767(5) 0.0662(4) 0.1177(3) 0.0335(10) Uani 1 1 d .
H21 H 1.4133 0.0115 0.1344 0.040 Uiso 1 1 calc R
C20 C 1.6642(6) 0.0498(5) 0.1291(3) 0.0329(11) Uani 1 1 d .
C21 C 1.7338(7) -0.0419(5) 0.1884(4) 0.0382(12) Uani 1 1 d .
H21A H 1.8277 -0.0930 0.1604 0.046 Uiso 1 1 calc .
H21B H 1.6343 -0.1005 0.1887 0.046 Uiso 1 1 calc .
C22 C 1.8131(8) 0.0373(6) 0.2920(4) 0.0461(13) Uani 1 1 d .
H22A H 1.9141 0.0937 0.2904 0.055 Uiso 1 1 calc .
H22B H 1.7196 0.0919 0.3171 0.055 Uiso 1 1 calc .
C23 C 1.8809(7) -0.0438(6) 0.3610(4) 0.0456(14) Uani 1 1 d .
H23A H 1.9761 -0.0974 0.3368 0.055 Uiso 1 1 calc .
H23B H 1.7805 -0.1009 0.3623 0.055 Uiso 1 1 calc .
C24 C 1.9579(8) 0.0386(6) 0.4656(4) 0.0515(15) Uani 1 1 d .
H24A H 1.8595 0.0864 0.4916 0.062 Uiso 1 1 calc .
H24B H 2.0501 0.1013 0.4632 0.062 Uiso 1 1 calc .
C1 C 0.3997(10) 0.5558(9) 0.3387(5) 0.072(2) Uani 1 1 d .
H1 H 0.3736 0.5970 0.2889 0.087 Uiso 1 1 calc R
C2 C 0.3675(10) 0.4297(10) 0.3172(5) 0.078(2) Uani 1 1 d .
H2 H 0.3174 0.3844 0.2529 0.093 Uiso 1 1 calc R
C3 C 0.4080(8) 0.3597(7) 0.3910(5) 0.0598(17) Uani 1 1 d .
C4 C 0.4823(7) 0.4323(6) 0.4895(4) 0.0472(14) Uani 1 1 d .
C5 C 0.5265(9) 0.3680(7) 0.5637(5) 0.0620(17) Uani 1 1 d .
C6 C 0.4908(11) 0.2321(9) 0.5377(7) 0.081(2) Uani 1 1 d .
H6 H 0.5167 0.1878 0.5857 0.097 Uiso 1 1 calc R
C7 C 0.4201(12) 0.1654(9) 0.4445(8) 0.091(3) Uani 1 1 d .
H7 H 0.4005 0.0759 0.4297 0.109 Uiso 1 1 calc R
C8 C 0.3756(10) 0.2265(8) 0.3699(6) 0.081(2) Uani 1 1 d .
H8 H 0.3246 0.1786 0.3065 0.097 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'
Cu Cu 0.3201 1.2651 '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'
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
N100 Cu1 N100 180 . 2_865
N100 Cu1 N11 90.83(17) . 2_865
N100 Cu1 N11 89.17(17) 2_865 2_865
N100 Cu1 N11 89.17(17) . .
N100 Cu1 N11 90.83(17) 2_865 .
N11 Cu1 N11 180 2_865 .
N100 C100 S100 179.3(5) . .
C100 N100 Cu1 171.2(4) . .
C303 N300 C301 123.0(6) . .
C303 N300 C302 120.9(5) . .
C301 N300 C302 116.0(6) . .
N300 C301 H30A 109.5 . .
N300 C301 H30B 109.5 . .
H30A C301 H30B 109.5 . .
N300 C301 H30C 109.5 . .
H30A C301 H30C 109.5 . .
H30B C301 H30C 109.5 . .
N300 C302 H30D 109.5 . .
N300 C302 H30E 109.5 . .
H30D C302 H30E 109.5 . .
N300 C302 H30F 109.5 . .
H30D C302 H30F 109.5 . .
H30E C302 H30F 109.5 . .
O300 C303 N300 125.9(6) . .
O300 C303 H303 117.0 . .
N300 C303 H303 117.0 . .
C13 N11 C12 119.0(4) . .
C13 N11 Cu1 121.7(3) . .
C12 N11 Cu1 119.3(3) . .
C12 C11 N21 124.1(4) . .
C12 C11 C15 116.8(4) . .
N21 C11 C15 119.0(4) . .
N11 C12 C11 123.1(4) . .
N11 C12 H12 118.5 . .
C11 C12 H12 118.5 . .
N11 C13 C14 121.8(5) . .
N11 C13 H13 119.1 . .
C14 C13 H13 119.1 . .
C15 C14 C13 119.6(5) . .
C15 C14 H14 120.2 . .
C13 C14 H14 120.2 . .
C14 C15 C11 119.7(5) . .
C14 C15 H15 120.2 . .
C11 C15 H15 120.2 . .
C20 N21 C11 127.7(4) . .
C20 N21 H21 116.2 . .
C11 N21 H21 116.2 . .
O20 C20 N21 122.0(4) . .
O20 C20 C21 123.0(4) . .
N21 C20 C21 114.9(4) . .
C20 C21 C22 108.1(4) . .
C20 C21 H21A 110.1 . .
C22 C21 H21A 110.1 . .
C20 C21 H21B 110.1 . .
C22 C21 H21B 110.1 . .
H21A C21 H21B 108.4 . .
C23 C22 C21 113.6(5) . .
C23 C22 H22A 108.8 . .
C21 C22 H22A 108.8 . .
C23 C22 H22B 108.8 . .
C21 C22 H22B 108.8 . .
H22A C22 H22B 107.7 . .
C22 C23 C24 112.6(5) . .
C22 C23 H23A 109.1 . .
C24 C23 H23A 109.1 . .
C22 C23 H23B 109.1 . .
C24 C23 H23B 109.1 . .
H23A C23 H23B 107.8 . .
C23 C24 C24 114.0(7) . 2_956
C23 C24 H24A 108.7 . .
C24 C24 H24A 108.7 2_956 .
C23 C24 H24B 108.7 . .
C24 C24 H24B 108.7 2_956 .
H24A C24 H24B 107.6 . .
C2 C1 C5 122.3(7) . 2_666
C2 C1 H1 118.8 . .
C5 C1 H1 118.8 2_666 .
C1 C2 C3 121.5(7) . .
C1 C2 H2 119.3 . .
C3 C2 H2 119.3 . .
C8 C3 C2 122.5(7) . .
C8 C3 C4 119.5(7) . .
C2 C3 C4 118.0(7) . .
C5 C4 C4 120.6(7) . 2_666
C5 C4 C3 120.0(6) . .
C4 C4 C3 119.3(7) 2_666 .
C4 C5 C6 117.9(7) . .
C4 C5 C1 118.2(7) . 2_666
C6 C5 C1 123.9(7) . 2_666
C7 C6 C5 121.3(8) . .
C7 C6 H6 119.4 . .
C5 C6 H6 119.4 . .
C6 C7 C8 122.0(9) . .
C6 C7 H7 119.0 . .
C8 C7 H7 119.0 . .
C7 C8 C3 119.3(8) . .
C7 C8 H8 120.3 . .
C3 C8 H8 120.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N100 1.968(5) .
Cu1 N100 1.968(5) 2_865
Cu1 N11 2.031(4) 2_865
Cu1 N11 2.031(4) .
S100 C100 1.628(6) .
C100 N100 1.160(7) .
O300 C303 1.232(8) .
N300 C303 1.321(8) .
N300 C301 1.452(9) .
N300 C302 1.454(8) .
C301 H30A 0.9600 .
C301 H30B 0.9600 .
C301 H30C 0.9600 .
C302 H30D 0.9600 .
C302 H30E 0.9600 .
C302 H30F 0.9600 .
C303 H303 0.9300 .
N11 C13 1.330(6) .
N11 C12 1.341(6) .
C11 C12 1.385(6) .
C11 N21 1.381(6) .
C11 C15 1.409(6) .
C12 H12 0.9300 .
C13 C14 1.381(7) .
C13 H13 0.9300 .
C14 C15 1.362(8) .
C14 H14 0.9300 .
C15 H15 0.9300 .
O20 C20 1.209(6) .
N21 C20 1.388(6) .
N21 H21 0.8600 .
C20 C21 1.496(7) .
C21 C22 1.516(7) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 C23 1.504(7) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 C24 1.534(8) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 C24 1.502(11) 2_956
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C1 C2 1.314(11) .
C1 C5 1.432(10) 2_666
C1 H1 0.9300 .
C2 C3 1.444(10) .
C2 H2 0.9300 .
C3 C8 1.388(10) .
C3 C4 1.432(8) .
C4 C5 1.408(9) .
C4 C4 1.414(12) 2_666
C5 C6 1.414(11) .
C5 C1 1.432(10) 2_666
C6 C7 1.349(12) .
C6 H6 0.9300 .
C7 C8 1.390(12) .
C7 H7 0.9300 .
C8 H8 0.9300 .
