#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:37:17 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180088 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/34/7053478.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_7053478
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            'C40 H50 Cu N8 O4 S2'
_chemical_formula_weight         834.54
_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                91.1390(10)
_cell_angle_beta                 103.4700(10)
_cell_angle_gamma                91.6260(10)
_cell_formula_units_Z            1
_cell_length_a                   7.4307(3)
_cell_length_b                   10.5364(4)
_cell_length_c                   14.0517(5)
_cell_measurement_reflns_used    4146
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      1.49
_cell_volume                     1069.06(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 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0276
_diffrn_reflns_av_sigmaI/netI    0.0284
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13618
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    0.657
_exptl_absorpt_correction_T_max  0.943
_exptl_absorpt_correction_T_min  0.900
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             439
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.827
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         4146
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.827
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0418
_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)+(0.1084P)²+0.5460P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1231
_refine_ls_wR_factor_ref         0.1307
_reflns_number_gt                3550
_reflns_number_total             4146
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0nj00070a.txt
_cod_data_source_block           10
_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               7053478
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.5000 0.5000 0.5000 0.03487(15) Uani 1 2 d S . .
S200 S 0.06384(9) 0.75682(6) 0.29840(5) 0.0541(2) Uani 1 1 d . . .
C200 C 0.2083(3) 0.6605(2) 0.36340(17) 0.0384(5) Uani 1 1 d . . .
N200 N 0.3114(3) 0.5931(2) 0.40890(16) 0.0494(5) Uani 1 1 d . . .
O11 O 0.6692(3) 0.07871(18) 0.37945(18) 0.0641(6) Uani 1 1 d . . .
N11 N 0.3398(3) 0.33785(16) 0.46866(13) 0.0354(4) Uani 1 1 d . . .
C11 C 0.3059(3) 0.12218(19) 0.41026(15) 0.0337(4) Uani 1 1 d . . .
C12 C 0.4119(3) 0.23335(19) 0.43840(16) 0.0355(5) Uani 1 1 d . . .
H12 H 0.5361 0.2354 0.4362 0.043 Uiso 1 1 calc R . .
C13 C 0.1636(3) 0.3347(2) 0.47409(18) 0.0428(5) Uani 1 1 d . . .
H13 H 0.1146 0.4074 0.4953 0.051 Uiso 1 1 calc R . .
C14 C 0.0510(3) 0.2268(2) 0.4492(2) 0.0471(6) Uani 1 1 d . . .
H14 H -0.0717 0.2267 0.4539 0.056 Uiso 1 1 calc R . .
C15 C 0.1226(3) 0.1198(2) 0.41730(18) 0.0421(5) Uani 1 1 d . . .
H15 H 0.0489 0.0462 0.4005 0.051 Uiso 1 1 calc R . .
N21 N 0.3752(3) 0.01344(17) 0.37360(14) 0.0385(4) Uani 1 1 d . . .
H21 H 0.2997 -0.0512 0.3597 0.046 Uiso 1 1 calc R . .
C21 C 0.5463(3) -0.0023(2) 0.35731(18) 0.0393(5) Uani 1 1 d . . .
C22 C 0.5758(4) -0.1255(2) 0.30802(18) 0.0444(5) Uani 1 1 d . . .
H22A H 0.4606 -0.1755 0.2919 0.053 Uiso 1 1 calc . . .
H22B H 0.6667 -0.1736 0.3526 0.053 Uiso 1 1 calc . . .
C23 C 0.6425(4) -0.1019(3) 0.2149(2) 0.0501(6) Uani 1 1 d . . .
H23A H 0.7478 -0.0423 0.2302 0.060 Uiso 1 1 calc . . .
H23B H 0.6844 -0.1810 0.1926 0.060 Uiso 1 1 calc . . .
C24 C 0.4967(4) -0.0503(3) 0.1328(2) 0.0553(7) Uani 1 1 d . . .
H24A H 0.4533 0.0285 0.1548 0.066 Uiso 1 1 calc . . .
H24B H 0.3921 -0.1104 0.1161 0.066 Uiso 1 1 calc . . .
C25 C 0.5700(4) -0.0261(3) 0.0416(2) 0.0609(7) Uani 1 1 d . . .
H25A H 0.6755 0.0332 0.0589 0.073 Uiso 1 1 calc . . .
H25B H 0.6131 -0.1052 0.0199 0.073 Uiso 1 1 calc . . .
C301 C -0.0186(5) 0.5587(3) -0.0293(2) 0.0663(8) Uani 1 1 d . . .
C302 C -0.0003(5) 0.6769(4) 0.0131(3) 0.0775(9) Uani 1 1 d . . .
H302 H 0.0355 0.6856 0.0809 0.093 Uiso 1 1 calc R . .
C303 C -0.0341(6) 0.7855(4) -0.0428(4) 0.0931(12) Uani 1 1 d . . .
H303 H -0.0180 0.8652 -0.0118 0.112 Uiso 1 1 calc R . .
C304 C -0.0903(7) 0.7759(5) -0.1422(4) 0.1035(14) Uani 1 1 d . . .
H304 H -0.1159 0.8479 -0.1795 0.124 Uiso 1 1 calc R . .
C305 C -0.1078(9) 0.6595(5) -0.1848(3) 0.124(2) Uani 1 1 d . . .
H305 H -0.1418 0.6518 -0.2528 0.149 Uiso 1 1 calc R . .
C306 C -0.0769(8) 0.5512(4) -0.1307(3) 0.1036(15) Uani 1 1 d . . .
H306 H -0.0954 0.4720 -0.1626 0.124 Uiso 1 1 calc R . .
O101 O 0.6653(4) 0.4433(2) 0.37205(17) 0.0739(6) Uani 1 1 d . . .
N100 N 0.6118(5) 0.4348(3) 0.2074(2) 0.0738(8) Uani 1 1 d . . .
C101 C 0.6372(9) 0.4987(4) 0.2988(4) 0.0519(13) Uani 0.50 1 d P A 1
C102 C 0.586(2) 0.5124(13) 0.1196(7) 0.113(4) Uani 0.50 1 d P A 1
C103 C 0.6326(15) 0.3053(7) 0.2028(6) 0.094(3) Uani 0.50 1 d P A 1
C104 C 0.6459(14) 0.3810(11) 0.2910(7) 0.108(3) Uani 0.50 1 d P A 2
C105 C 0.573(2) 0.5572(11) 0.1689(15) 0.143(6) Uani 0.50 1 d P A 2
C106 C 0.5764(18) 0.3318(11) 0.1230(9) 0.128(4) Uani 0.50 1 d P A 2
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
N200 Cu1 N200 180.0 . 2_666
N200 Cu1 N11 89.82(8) . 2_666
N200 Cu1 N11 90.18(8) 2_666 2_666
N200 Cu1 N11 90.18(8) . .
N200 Cu1 N11 89.82(8) 2_666 .
N11 Cu1 N11 180.0 2_666 .
N200 C200 S200 179.4(2) . .
C200 N200 Cu1 171.4(2) . .
C13 N11 C12 119.42(19) . .
C13 N11 Cu1 121.32(15) . .
C12 N11 Cu1 119.21(14) . .
C15 C11 C12 118.2(2) . .
C15 C11 N21 118.82(19) . .
C12 C11 N21 122.99(19) . .
N11 C12 C11 121.8(2) . .
N11 C12 H12 119.1 . .
C11 C12 H12 119.1 . .
N11 C13 C14 122.0(2) . .
N11 C13 H13 119.0 . .
C14 C13 H13 119.0 . .
C15 C14 C13 119.1(2) . .
C15 C14 H14 120.4 . .
C13 C14 H14 120.4 . .
C14 C15 C11 119.5(2) . .
C14 C15 H15 120.3 . .
C11 C15 H15 120.3 . .
C21 N21 C11 128.14(18) . .
C21 N21 H21 115.9 . .
C11 N21 H21 115.9 . .
O11 C21 N21 122.5(2) . .
O11 C21 C22 121.1(2) . .
N21 C21 C22 116.4(2) . .
C21 C22 C23 111.0(2) . .
C21 C22 H22A 109.4 . .
C23 C22 H22A 109.4 . .
C21 C22 H22B 109.4 . .
C23 C22 H22B 109.4 . .
H22A C22 H22B 108.0 . .
C24 C23 C22 113.9(2) . .
C24 C23 H23A 108.8 . .
C22 C23 H23A 108.8 . .
C24 C23 H23B 108.8 . .
C22 C23 H23B 108.8 . .
H23A C23 H23B 107.7 . .
C23 C24 C25 112.2(2) . .
C23 C24 H24A 109.2 . .
C25 C24 H24A 109.2 . .
C23 C24 H24B 109.2 . .
C25 C24 H24B 109.2 . .
H24A C24 H24B 107.9 . .
C25 C25 C24 113.9(3) 2_655 .
C25 C25 H25A 108.8 2_655 .
C24 C25 H25A 108.8 . .
C25 C25 H25B 108.8 2_655 .
C24 C25 H25B 108.8 . .
H25A C25 H25B 107.7 . .
C302 C301 C306 116.7(3) . .
C302 C301 C301 122.3(4) . 2_565
C306 C301 C301 121.0(4) . 2_565
C301 C302 C303 121.6(4) . .
C301 C302 H302 119.2 . .
C303 C302 H302 119.2 . .
C304 C303 C302 120.7(4) . .
C304 C303 H303 119.7 . .
C302 C303 H303 119.7 . .
C305 C304 C303 118.2(4) . .
C305 C304 H304 120.9 . .
C303 C304 H304 120.9 . .
C304 C305 C306 121.8(4) . .
C304 C305 H305 119.1 . .
C306 C305 H305 119.1 . .
C305 C306 C301 120.9(4) . .
C305 C306 H306 119.5 . .
C301 C306 H306 119.5 . .
C101 O101 C104 61.0(5) . .
C104 N100 C103 65.3(7) . .
C104 N100 C101 54.9(6) . .
C103 N100 C101 120.2(5) . .
C104 N100 C105 139.0(10) . .
C103 N100 C105 155.6(9) . .
C101 N100 C105 84.2(8) . .
C104 N100 C102 171.9(8) . .
C103 N100 C102 121.7(6) . .
C101 N100 C102 117.7(6) . .
C105 N100 C102 34.4(7) . .
C104 N100 C106 109.9(8) . .
C103 N100 C106 45.3(6) . .
C101 N100 C106 164.3(6) . .
C105 N100 C106 110.4(10) . .
C102 N100 C106 77.6(7) . .
O101 C101 N100 121.5(4) . .
O101 C104 N100 122.6(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N200 1.964(2) .
Cu1 N200 1.964(2) 2_666
Cu1 N11 2.0347(17) 2_666
Cu1 N11 2.0347(17) .
S200 C200 1.630(2) .
C200 N200 1.149(3) .
O11 C21 1.213(3) .
N11 C13 1.329(3) .
N11 C12 1.342(3) .
C11 C15 1.388(3) .
C11 C12 1.390(3) .
C11 N21 1.406(3) .
C12 H12 0.9300 .
C13 C14 1.382(4) .
C13 H13 0.9300 .
C14 C15 1.371(3) .
C14 H14 0.9300 .
C15 H15 0.9300 .
N21 C21 1.357(3) .
N21 H21 0.8600 .
C21 C22 1.505(3) .
C22 C23 1.526(4) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 C24 1.509(4) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 C25 1.527(4) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 C25 1.497(6) 2_655
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C301 C302 1.359(5) .
C301 C306 1.390(5) .
C301 C301 1.496(7) 2_565
C302 C303 1.396(6) .
C302 H302 0.9300 .
C303 C304 1.362(6) .
C303 H303 0.9300 .
C304 C305 1.343(7) .
C304 H304 0.9300 .
C305 C306 1.379(6) .
C305 H305 0.9300 .
C306 H306 0.9300 .
O101 C101 1.172(6) .
O101 C104 1.280(11) .
N100 C104 1.289(10) .
N100 C103 1.380(8) .
N100 C101 1.408(6) .
N100 C105 1.419(13) .
N100 C102 1.472(11) .
N100 C106 1.563(10) .
