#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:37:17 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180088 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/34/7053474.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_7053474
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            'C20 H26 Cu N6 O6 S2'
_chemical_formula_weight         574.13
_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                102.017(14)
_cell_angle_beta                 104.357(15)
_cell_angle_gamma                111.247(10)
_cell_formula_units_Z            1
_cell_length_a                   7.808(3)
_cell_length_b                   8.946(3)
_cell_length_c                   10.837(6)
_cell_measurement_reflns_used    2467
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      2.06
_cell_volume                     645.2(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0303
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8146
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    1.054
_exptl_absorpt_correction_T_max  0.919
_exptl_absorpt_correction_T_min  0.848
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             297
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.640
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         2497
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0424
_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)+(0.0761P)²+0.3962P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1138
_refine_ls_wR_factor_ref         0.1286
_reflns_number_gt                2098
_reflns_number_total             2497
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0nj00070a.txt
_cod_data_source_block           6
_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               7053474
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 0.5000 0.0319(2) Uani 1 2 d S
S100 S 0.00476(17) -0.82835(13) 0.10285(9) 0.0568(3) Uani 1 1 d .
O2W O 0.3715(4) -0.4167(3) 0.6019(3) 0.0535(6) Uani 1 1 d .
O21 O 0.4831(4) 0.3176(3) 0.5990(2) 0.0459(6) Uani 1 1 d .
N11 N 0.5489(4) 0.1810(3) 0.7434(3) 0.0346(6) Uani 1 1 d .
H11 H 0.5137 0.0858 0.7585 0.042 Uiso 1 1 d R
N21 N 0.0777(3) -0.2764(3) 0.4606(2) 0.0301(5) Uani 1 1 d .
N100 N -0.0098(4) -0.6164(3) 0.3234(3) 0.0417(7) Uani 1 1 d .
C11 C 0.7190(4) 0.3311(4) 0.8466(3) 0.0387(7) Uani 1 1 d .
H11A H 0.7616 0.4195 0.8071 0.046 Uiso 1 1 calc R
H11B H 0.8265 0.3012 0.8756 0.046 Uiso 1 1 calc R
C12 C 0.6740(5) 0.3998(4) 0.9686(3) 0.0415(8) Uani 1 1 d .
H12A H 0.6315 0.3109 1.0076 0.050 Uiso 1 1 calc R
H12B H 0.7941 0.4924 1.0355 0.050 Uiso 1 1 calc R
C13 C 0.5196(5) 0.4625(5) 0.9390(3) 0.0467(9) Uani 1 1 d .
H13A H 0.3980 0.3687 0.8748 0.056 Uiso 1 1 calc R
H13B H 0.5595 0.5481 0.8964 0.056 Uiso 1 1 calc R
C21 C 0.2813(4) 0.0223(3) 0.5271(3) 0.0276(6) Uani 1 1 d .
C22 C 0.2231(4) -0.1310(3) 0.5519(3) 0.0300(6) Uani 1 1 d .
H22 H 0.2879 -0.1330 0.6356 0.036 Uiso 1 1 calc R
C23 C -0.0162(4) -0.2719(4) 0.3416(3) 0.0349(7) Uani 1 1 d .
H23 H -0.1170 -0.3722 0.2774 0.042 Uiso 1 1 calc R
C24 C 0.0307(5) -0.1235(4) 0.3099(3) 0.0390(7) Uani 1 1 d .
H24 H -0.0386 -0.1241 0.2264 0.047 Uiso 1 1 calc R
C25 C 0.1809(5) 0.0247(4) 0.4036(3) 0.0352(7) Uani 1 1 d .
H25 H 0.2147 0.1257 0.3841 0.042 Uiso 1 1 calc R
C26 C 0.4480(4) 0.1862(3) 0.6285(3) 0.0297(6) Uani 1 1 d .
C100 C -0.0039(5) -0.7055(4) 0.2324(3) 0.0367(7) Uani 1 1 d .
O1W O 0.4519(5) 0.0985(4) 0.1613(4) 0.0879(11) Uani 1 1 d .
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_546
N100 Cu1 N21 89.36(11) . 2_546
N100 Cu1 N21 90.64(11) 2_546 2_546
N100 Cu1 N21 90.64(11) . .
N100 Cu1 N21 89.36(11) 2_546 .
N21 Cu1 N21 180 2_546 .
C26 N11 C11 122.8(3) . .
C26 N11 H11 118.5 . .
C11 N11 H11 118.6 . .
C23 N21 C22 118.1(3) . .
C23 N21 Cu1 120.17(19) . .
C22 N21 Cu1 121.7(2) . .
C100 N100 Cu1 166.0(3) . .
N11 C11 C12 112.8(3) . .
N11 C11 H11A 109.0 . .
C12 C11 H11A 109.0 . .
N11 C11 H11B 109.0 . .
C12 C11 H11B 109.0 . .
H11A C11 H11B 107.8 . .
C13 C12 C11 114.4(3) . .
C13 C12 H12A 108.7 . .
C11 C12 H12A 108.7 . .
C13 C12 H12B 108.7 . .
C11 C12 H12B 108.7 . .
H12A C12 H12B 107.6 . .
C12 C13 C13 114.5(4) . 2_667
C12 C13 H13A 108.6 . .
C13 C13 H13A 108.6 2_667 .
C12 C13 H13B 108.6 . .
C13 C13 H13B 108.6 2_667 .
H13A C13 H13B 107.6 . .
C25 C21 C22 118.0(3) . .
C25 C21 C26 118.7(3) . .
C22 C21 C26 123.2(3) . .
N21 C22 C21 122.9(3) . .
N21 C22 H22 118.5 . .
C21 C22 H22 118.5 . .
N21 C23 C24 122.4(3) . .
N21 C23 H23 118.8 . .
C24 C23 H23 118.8 . .
C25 C24 C23 119.1(3) . .
C25 C24 H24 120.5 . .
C23 C24 H24 120.5 . .
C24 C25 C21 119.4(3) . .
C24 C25 H25 120.3 . .
C21 C25 H25 120.3 . .
O21 C26 N11 123.5(3) . .
O21 C26 C21 118.3(3) . .
N11 C26 C21 118.2(3) . .
N100 C100 S100 178.9(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N100 1.947(3) .
Cu1 N100 1.947(3) 2_546
Cu1 N21 2.038(3) 2_546
Cu1 N21 2.038(3) .
S100 C100 1.625(3) .
O21 C26 1.235(4) .
N11 C26 1.318(4) .
N11 C11 1.471(4) .
N11 H11 0.8599 .
N21 C23 1.333(4) .
N21 C22 1.340(3) .
N100 C100 1.155(4) .
C11 C12 1.515(4) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 C13 1.498(5) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 C13 1.507(6) 2_667
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C21 C25 1.382(4) .
C21 C22 1.386(4) .
C21 C26 1.513(4) .
C22 H22 0.9300 .
C23 C24 1.383(4) .
C23 H23 0.9300 .
C24 C25 1.373(4) .
C24 H24 0.9300 .
C25 H25 0.9300 .
