#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:37:17 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180088 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/34/7053481.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_7053481
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            'C30 H28 Cu N8 O6 S2'
_chemical_formula_weight         724.26
_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                99.909(6)
_cell_angle_beta                 105.708(6)
_cell_angle_gamma                110.183(6)
_cell_formula_units_Z            1
_cell_length_a                   7.3122(17)
_cell_length_b                   9.953(2)
_cell_length_c                   12.917(3)
_cell_measurement_reflns_used    3152
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      1.71
_cell_volume                     811.9(3)
_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  0.0239
_diffrn_reflns_av_sigmaI/netI    0.0246
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10348
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    0.857
_exptl_absorpt_correction_T_max  0.926
_exptl_absorpt_correction_T_min  0.884
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             373
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.288
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         3152
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0324
_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)+(0.0565P)²+0.2132P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0937
_refine_ls_wR_factor_ref         0.0960
_reflns_number_gt                2874
_reflns_number_total             3152
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0nj00070a.txt
_cod_data_source_block           13
_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               7053481
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 1.0000 0.0000 0.0000 0.03543(13) Uani 1 2 d S
S100 S 1.51406(10) 0.49072(7) 0.19640(7) 0.0679(2) Uani 1 1 d .
N100 N 1.2115(3) 0.19887(19) 0.09629(14) 0.0426(4) Uani 1 1 d .
C100 C 1.3369(3) 0.3200(2) 0.13749(17) 0.0386(4) Uani 1 1 d .
O16 O 0.2681(2) -0.10135(18) 0.07730(15) 0.0526(4) Uani 1 1 d .
N11 N 0.8830(2) -0.03005(17) 0.12334(13) 0.0343(3) Uani 1 1 d .
C11 C 0.5847(3) -0.1105(2) 0.17742(16) 0.0334(4) Uani 1 1 d .
C12 C 0.6780(3) -0.0755(2) 0.10037(16) 0.0334(4) Uani 1 1 d .
H12 H 0.5942 -0.0838 0.0290 0.040 Uiso 1 1 calc R
C13 C 1.0035(3) -0.0137(2) 0.22742(17) 0.0399(4) Uani 1 1 d .
H13 H 1.1470 0.0216 0.2452 0.048 Uiso 1 1 calc R
C14 C 0.9227(3) -0.0471(2) 0.30870(17) 0.0446(5) Uani 1 1 d .
H14 H 1.0107 -0.0354 0.3799 0.053 Uiso 1 1 calc R
C15 C 0.7105(3) -0.0982(2) 0.28434(17) 0.0397(4) Uani 1 1 d .
H15 H 0.6528 -0.1238 0.3379 0.048 Uiso 1 1 calc R
C16 C 0.3524(3) -0.1601(2) 0.13959(16) 0.0352(4) Uani 1 1 d .
N20 N 0.2516(3) -0.27040(19) 0.17502(14) 0.0403(4) Uani 1 1 d .
H20 H 0.3236 -0.2943 0.2274 0.048 Uiso 1 1 calc R
C21 C 0.0250(3) -0.3538(2) 0.13022(17) 0.0419(4) Uani 1 1 d .
H21A H -0.0392 -0.2971 0.0916 0.050 Uiso 1 1 calc .
H21B H -0.0248 -0.3676 0.1917 0.050 Uiso 1 1 calc .
C22 C -0.0378(3) -0.5054(2) 0.04915(16) 0.0386(4) Uani 1 1 d .
H22A H -0.1886 -0.5578 0.0201 0.046 Uiso 1 1 calc .
H22B H 0.0186 -0.5641 0.0898 0.046 Uiso 1 1 calc .
N1A N 0.6333(4) 0.2143(3) 0.4855(2) 0.0743(6) Uani 1 1 d .
O1A O 0.6731(5) 0.2277(5) 0.5823(2) 0.1561(16) Uani 1 1 d .
O2A O 0.4582(4) 0.1609(5) 0.4223(3) 0.1439(14) Uani 1 1 d .
C1A C 0.8045(4) 0.2661(3) 0.44322(19) 0.0519(5) Uani 1 1 d .
C2A C 0.7547(6) 0.2617(3) 0.3314(2) 0.0687(8) Uani 1 1 d .
H2A H 0.6169 0.2277 0.2838 0.082 Uiso 1 1 calc R
C3A C 0.9164(8) 0.3097(4) 0.2935(3) 0.0912(12) Uani 1 1 d .
H3A H 0.8880 0.3063 0.2182 0.109 Uiso 1 1 calc R
C4A C 1.1178(8) 0.3620(4) 0.3637(4) 0.1004(13) Uani 1 1 d .
H4A H 1.2251 0.3950 0.3361 0.120 Uiso 1 1 calc R
C5A C 1.1646(5) 0.3666(4) 0.4757(3) 0.0833(9) Uani 1 1 d .
H5A H 1.3026 0.4021 0.5233 0.100 Uiso 1 1 calc R
C6A C 1.0052(4) 0.3182(3) 0.5161(2) 0.0630(6) Uani 1 1 d .
H6A H 1.0333 0.3209 0.5912 0.076 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'
S S 0.1246 0.1234 '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'
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_755
N100 Cu1 N11 89.33(7) . 2_755
N100 Cu1 N11 90.67(7) 2_755 2_755
N100 Cu1 N11 90.67(7) . .
N100 Cu1 N11 89.33(7) 2_755 .
N11 Cu1 N11 180 2_755 .
C100 N100 Cu1 169.46(17) . .
N100 C100 S100 179.7(2) . .
C13 N11 C12 118.06(16) . .
C13 N11 Cu1 122.01(13) . .
C12 N11 Cu1 119.83(13) . .
C12 C11 C15 118.34(17) . .
C12 C11 C16 117.20(16) . .
C15 C11 C16 124.46(17) . .
N11 C12 C11 123.14(17) . .
N11 C12 H12 118.4 . .
C11 C12 H12 118.4 . .
N11 C13 C14 122.37(18) . .
N11 C13 H13 118.8 . .
C14 C13 H13 118.8 . .
C13 C14 C15 119.73(19) . .
C13 C14 H14 120.1 . .
C15 C14 H14 120.1 . .
C14 C15 C11 118.30(18) . .
C14 C15 H15 120.9 . .
C11 C15 H15 120.9 . .
O16 C16 N20 124.50(18) . .
O16 C16 C11 119.83(16) . .
N20 C16 C11 115.65(16) . .
C16 N20 C21 123.74(17) . .
C16 N20 H20 118.1 . .
C21 N20 H20 118.1 . .
N20 C21 C22 110.69(16) . .
N20 C21 H21A 109.5 . .
C22 C21 H21A 109.5 . .
N20 C21 H21B 109.5 . .
C22 C21 H21B 109.5 . .
H21A C21 H21B 108.1 . .
C21 C22 C22 113.1(2) . 2_545
C21 C22 H22A 109.0 . .
C22 C22 H22A 109.0 2_545 .
C21 C22 H22B 109.0 . .
C22 C22 H22B 109.0 2_545 .
H22A C22 H22B 107.8 . .
O1A N1A O2A 121.1(3) . .
O1A N1A C1A 119.1(3) . .
O2A N1A C1A 119.8(3) . .
C6A C1A C2A 123.0(3) . .
C6A C1A N1A 118.9(2) . .
C2A C1A N1A 118.1(3) . .
C3A C2A C1A 117.2(3) . .
C3A C2A H2A 121.4 . .
C1A C2A H2A 121.4 . .
C4A C3A C2A 121.3(3) . .
C4A C3A H3A 119.4 . .
C2A C3A H3A 119.4 . .
C3A C4A C5A 120.6(3) . .
C3A C4A H4A 119.7 . .
C5A C4A H4A 119.7 . .
C6A C5A C4A 119.4(3) . .
C6A C5A H5A 120.3 . .
C4A C5A H5A 120.3 . .
C1A C6A C5A 118.5(3) . .
C1A C6A H6A 120.8 . .
C5A C6A H6A 120.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N100 1.9634(18) .
Cu1 N100 1.9634(18) 2_755
Cu1 N11 2.0211(15) 2_755
Cu1 N11 2.0211(15) .
S100 C100 1.627(2) .
N100 C100 1.153(3) .
O16 C16 1.230(2) .
N11 C13 1.340(3) .
N11 C12 1.336(2) .
C11 C12 1.379(3) .
C11 C15 1.395(3) .
C11 C16 1.502(3) .
C12 H12 0.9300 .
C13 C14 1.372(3) .
C13 H13 0.9300 .
C14 C15 1.379(3) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 N20 1.325(2) .
N20 C21 1.462(3) .
N20 H20 0.8600 .
C21 C22 1.517(3) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 C22 1.522(4) 2_545
C22 H22A 0.9700 .
C22 H22B 0.9700 .
N1A O1A 1.177(3) .
N1A O2A 1.185(3) .
N1A C1A 1.467(3) .
C1A C6A 1.366(4) .
C1A C2A 1.379(3) .
C2A C3A 1.368(5) .
C2A H2A 0.9300 .
C3A C4A 1.359(6) .
C3A H3A 0.9300 .
C4A C5A 1.382(5) .
C4A H4A 0.9300 .
C5A C6A 1.375(4) .
C5A H5A 0.9300 .
C6A H6A 0.9300 .
