#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:34:18 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180343 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/12/7201231.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_7201231
loop_
_publ_author_name
'Rajput, Lalit'
'Biradha, Kumar'
_publ_section_title
;
 Robust hydrogen bonding synthon in one-dimensional and two-dimensional
 coordination polymers of pyridine-appended reverse amides and amides
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              1220
_journal_paper_doi               10.1039/b906285h
_journal_volume                  11
_journal_year                    2009
_chemical_formula_sum            'C70 H64 Cu N10 O4 S2'
_chemical_formula_weight         1236.97
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.1110(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.1435(4)
_cell_length_b                   14.9724(7)
_cell_length_c                   20.3506(9)
_cell_measurement_reflns_used    6054
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.17
_cell_measurement_theta_min      1.70
_cell_volume                     3032.8(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0466
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            38303
_diffrn_reflns_theta_full        26.17
_diffrn_reflns_theta_max         26.17
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    0.489
_exptl_absorpt_correction_T_max  0.952
_exptl_absorpt_correction_T_min  0.929
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       plates
_exptl_crystal_F_000             1294
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.458
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     395
_refine_ls_number_reflns         6054
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0448
_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          0.1338
_refine_ls_wR_factor_ref         0.1536
_reflns_number_gt                4420
_reflns_number_total             6054
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b906285h.txt
_cod_data_source_block           3c
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7201231
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.0000 0.0000 0.04198(16) Uani 1 2 d S . .
S100 S 0.58407(10) -0.28162(6) 0.10095(6) 0.0899(3) Uani 1 1 d . . .
N100 N 0.5381(2) -0.11028(14) 0.05243(10) 0.0478(5) Uani 1 1 d . . .
C100 C 0.5576(2) -0.18096(17) 0.07268(11) 0.0425(5) Uani 1 1 d . . .
N11 N 0.6807(2) 0.07552(14) -0.91791(9) 0.0450(5) Uani 1 1 d . . .
C11 C 0.8119(2) 0.08585(16) -0.80698(11) 0.0399(5) Uani 1 1 d . . .
C12 C 0.7243(2) 0.04181(17) -0.85705(11) 0.0426(5) Uani 1 1 d . . .
H12 H 0.6942 -0.0146 -0.8477 0.051 Uiso 1 1 calc R . .
C13 C 0.7302(3) 0.15448(18) -0.93149(12) 0.0512(6) Uani 1 1 d . . .
H13 H 0.6998 0.1798 -0.9734 0.061 Uiso 1 1 calc R . .
C14 C 0.8241(3) 0.19981(19) -0.88626(14) 0.0573(7) Uani 1 1 d . . .
H14 H 0.8604 0.2529 -0.8985 0.069 Uiso 1 1 calc R . .
C15 C 0.8644(2) 0.16603(19) -0.82229(13) 0.0527(6) Uani 1 1 d . . .
H15 H 0.9257 0.1969 -0.7904 0.063 Uiso 1 1 calc R . .
N21 N 0.84800(18) 0.04966(14) -0.74205(9) 0.0445(5) Uani 1 1 d . . .
H21 H 0.9319 0.0485 -0.7240 0.053 Uiso 1 1 calc R . .
N22 N 0.66802(19) -0.06204(13) -0.23041(9) 0.0425(5) Uani 1 1 d . . .
H22 H 0.5827 -0.0599 -0.2452 0.051 Uiso 1 1 calc R . .
O21 O 0.63902(17) 0.01265(14) -0.72872(9) 0.0596(5) Uani 1 1 d . . .
O22 O 0.86854(17) -0.07458(16) -0.26214(8) 0.0683(6) Uani 1 1 d . . .
C20 C 0.7599(2) 0.01668(16) -0.70629(11) 0.0413(5) Uani 1 1 d . . .
C21 C 0.8223(2) -0.01349(17) -0.63660(12) 0.0460(6) Uani 1 1 d . . .
H21A H 0.8620 -0.0720 -0.6393 0.055 Uiso 1 1 calc . . .
H21B H 0.8941 0.0274 -0.6183 0.055 Uiso 1 1 calc . . .
C22 C 0.7257(3) -0.01851(18) -0.58954(12) 0.0494(6) Uani 1 1 d . . .
H22A H 0.6584 -0.0636 -0.6056 0.059 Uiso 1 1 calc . . .
H22B H 0.6799 0.0384 -0.5898 0.059 Uiso 1 1 calc . . .
C23 C 0.7927(3) -0.0409(2) -0.51794(12) 0.0515(6) Uani 1 1 d . . .
H23A H 0.8430 -0.0960 -0.5182 0.062 Uiso 1 1 calc . . .
H23B H 0.8563 0.0060 -0.5013 0.062 Uiso 1 1 calc . . .
C24 C 0.6966(3) -0.05153(19) -0.47034(12) 0.0502(6) Uani 1 1 d . . .
H24A H 0.6441 -0.1054 -0.4818 0.060 Uiso 1 1 calc . . .
H24B H 0.6351 -0.0013 -0.4758 0.060 Uiso 1 1 calc . . .
C25 C 0.7675(2) -0.05689(18) -0.39753(11) 0.0465(6) Uani 1 1 d . . .
H25A H 0.8287 -0.1073 -0.3922 0.056 Uiso 1 1 calc . . .
H25B H 0.8207 -0.0032 -0.3864 0.056 Uiso 1 1 calc . . .
C26 C 0.6734(2) -0.06687(16) -0.34892(11) 0.0424(5) Uani 1 1 d . . .
H26A H 0.6233 -0.1221 -0.3584 0.051 Uiso 1 1 calc . . .
H26B H 0.6095 -0.0179 -0.3553 0.051 Uiso 1 1 calc . . .
C27 C 0.7466(2) -0.06765(16) -0.27719(11) 0.0393(5) Uani 1 1 d . . .
N31 N 0.6441(2) -0.03539(13) -0.05548(9) 0.0414(4) Uani 1 1 d . . .
C31 C 0.7105(2) -0.05936(15) -0.16078(11) 0.0373(5) Uani 1 1 d . . .
C32 C 0.6169(2) -0.03829(16) -0.12224(11) 0.0394(5) Uani 1 1 d . . .
H32 H 0.5298 -0.0253 -0.1441 0.047 Uiso 1 1 calc R . .
C33 C 0.7695(3) -0.05386(18) -0.02438(12) 0.0504(6) Uani 1 1 d . . .
H33 H 0.7897 -0.0538 0.0222 0.060 Uiso 1 1 calc R . .
C34 C 0.8689(3) -0.0728(2) -0.05893(13) 0.0588(7) Uani 1 1 d . . .
H34 H 0.9559 -0.0834 -0.0358 0.071 Uiso 1 1 calc R . .
C35 C 0.8411(3) -0.07629(19) -0.12780(12) 0.0532(7) Uani 1 1 d . . .
H35 H 0.9082 -0.0896 -0.1516 0.064 Uiso 1 1 calc R . .
C1A C 0.4161(4) -0.2659(3) -0.2622(2) 0.0958(12) Uani 1 1 d . . .
H1A H 0.3267 -0.2547 -0.2813 0.115 Uiso 1 1 calc R . .
C2A C 0.4539(4) -0.2636(3) -0.1950(2) 0.0917(11) Uani 1 1 d . . .
H2A H 0.3906 -0.2481 -0.1695 0.110 Uiso 1 1 calc R . .
C3A C 0.6234(4) -0.2843(2) -0.09220(17) 0.0768(9) Uani 1 1 d . . .
H3A H 0.5610 -0.2709 -0.0657 0.092 Uiso 1 1 calc R . .
C4A C 0.7523(4) -0.3045(2) -0.06273(17) 0.0823(11) Uani 1 1 d . . .
H4A H 0.7764 -0.3051 -0.0163 0.099 Uiso 1 1 calc R . .
C5A C 0.8476(4) -0.3241(2) -0.10055(16) 0.0712(8) Uani 1 1 d . . .
H5A H 0.9349 -0.3378 -0.0794 0.085 Uiso 1 1 calc R . .
C6A C 0.9077(3) -0.3429(2) -0.21211(17) 0.0677(8) Uani 1 1 d . . .
H6A H 0.9954 -0.3579 -0.1923 0.081 Uiso 1 1 calc R . .
C7A C 0.8736(3) -0.3401(2) -0.27926(16) 0.0660(8) Uani 1 1 d . . .
H7A H 0.9391 -0.3515 -0.3045 0.079 Uiso 1 1 calc R . .
C8A C 0.7033(4) -0.3191(2) -0.38149(15) 0.0718(9) Uani 1 1 d . . .
H8A H 0.7673 -0.3298 -0.4077 0.086 Uiso 1 1 calc R . .
C9A C 0.5720(4) -0.3020(2) -0.41209(17) 0.0841(10) Uani 1 1 d . . .
H9A H 0.5485 -0.3014 -0.4586 0.101 Uiso 1 1 calc R . .
C10A C 0.4757(4) -0.2857(2) -0.37434(19) 0.0822(10) Uani 1 1 d . . .
H10A H 0.3874 -0.2751 -0.3956 0.099 Uiso 1 1 calc R . .
C11A C 0.5086(3) -0.2849(2) -0.30488(17) 0.0676(8) Uani 1 1 d . . .
C12A C 0.5841(3) -0.28361(19) -0.16224(16) 0.0630(8) Uani 1 1 d . . .
C13A C 0.8138(3) -0.32340(17) -0.17029(14) 0.0557(7) Uani 1 1 d . . .
C14A C 0.7407(3) -0.32044(18) -0.31278(14) 0.0560(7) Uani 1 1 d . . .
C15A C 0.6431(3) -0.30323(16) -0.27309(14) 0.0513(6) Uani 1 1 d . . .
C16A C 0.6808(3) -0.30345(16) -0.20161(14) 0.0518(6) 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'
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
_geom_angle_publ_flag
N100 Cu1 N100 180.00(12) . 3_655 ?
N100 Cu1 N31 89.73(8) . . ?
N100 Cu1 N31 90.27(8) 3_655 . ?
N100 Cu1 N31 90.27(8) . 3_655 ?
N100 Cu1 N31 89.73(8) 3_655 3_655 ?
N31 Cu1 N31 180.00(14) . 3_655 ?
C100 N100 Cu1 168.6(2) . . ?
N100 C100 S100 179.5(3) . . ?
C12 N11 C13 117.2(2) . . ?
C15 C11 C12 118.1(2) . . ?
C15 C11 N21 120.4(2) . . ?
C12 C11 N21 121.4(2) . . ?
N11 C12 C11 123.8(2) . . ?
N11 C13 C14 122.7(2) . . ?
C13 C14 C15 119.5(2) . . ?
C11 C15 C14 118.4(2) . . ?
C20 N21 C11 124.50(19) . . ?
C27 N22 C31 127.19(19) . . ?
O21 C20 N21 122.4(2) . . ?
O21 C20 C21 123.0(2) . . ?
N21 C20 C21 114.5(2) . . ?
C22 C21 C20 114.1(2) . . ?
C21 C22 C23 113.4(2) . . ?
C24 C23 C22 114.4(2) . . ?
C23 C24 C25 112.9(2) . . ?
C26 C25 C24 113.8(2) . . ?
C25 C26 C27 112.38(19) . . ?
O22 C27 N22 122.2(2) . . ?
O22 C27 C26 122.1(2) . . ?
N22 C27 C26 115.71(19) . . ?
C33 N31 C32 117.8(2) . . ?
C33 N31 Cu1 120.01(15) . . ?
C32 N31 Cu1 122.18(16) . . ?
C35 C31 C32 117.6(2) . . ?
C35 C31 N22 124.2(2) . . ?
C32 C31 N22 118.10(19) . . ?
N31 C32 C31 123.9(2) . . ?
N31 C33 C34 122.0(2) . . ?
C33 C34 C35 120.4(2) . . ?
C34 C35 C31 118.3(2) . . ?
C2A C1A C11A 122.1(4) . . ?
C1A C2A C12A 122.6(3) . . ?
C4A C3A C12A 120.6(3) . . ?
C3A C4A C5A 121.2(3) . . ?
C4A C5A C13A 120.4(3) . . ?
C7A C6A C13A 122.0(3) . . ?
C6A C7A C14A 122.0(3) . . ?
C14A C8A C9A 120.9(3) . . ?
C10A C9A C8A 120.5(3) . . ?
C9A C10A C11A 120.9(3) . . ?
C10A C11A C1A 124.4(3) . . ?
C10A C11A C15A 118.9(3) . . ?
C1A C11A C15A 116.6(3) . . ?
C2A C12A C3A 123.0(3) . . ?
C2A C12A C16A 118.1(3) . . ?
C3A C12A C16A 118.8(3) . . ?
C5A C13A C16A 119.2(3) . . ?
C5A C13A C6A 123.0(3) . . ?
C16A C13A C6A 117.7(3) . . ?
C8A C14A C15A 119.3(3) . . ?
C8A C14A C7A 122.8(3) . . ?
C15A C14A C7A 117.8(3) . . ?
C14A C15A C11A 119.4(3) . . ?
C14A C15A C16A 120.0(3) . . ?
C11A C15A C16A 120.6(3) . . ?
C13A C16A C12A 119.8(3) . . ?
C13A C16A C15A 120.4(2) . . ?
C12A C16A C15A 119.8(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N100 1.964(2) . ?
Cu1 N100 1.964(2) 3_655 ?
Cu1 N31 2.0801(19) . ?
Cu1 N31 2.0801(19) 3_655 ?
S100 C100 1.617(3) . ?
N100 C100 1.139(3) . ?
N11 C12 1.332(3) . ?
N11 C13 1.334(3) . ?
C11 C15 1.373(3) . ?
C11 C12 1.383(3) . ?
C11 N21 1.410(3) . ?
C13 C14 1.370(4) . ?
C14 C15 1.383(4) . ?
N21 C20 1.350(3) . ?
N22 C27 1.357(3) . ?
N22 C31 1.400(3) . ?
O21 C20 1.225(3) . ?
O22 C27 1.221(3) . ?
C20 C21 1.507(3) . ?
C21 C22 1.498(3) . ?
C22 C23 1.522(3) . ?
C23 C24 1.509(3) . ?
C24 C25 1.519(3) . ?
C25 C26 1.509(3) . ?
C26 C27 1.505(3) . ?
N31 C33 1.337(3) . ?
N31 C32 1.334(3) . ?
C31 C35 1.389(3) . ?
C31 C32 1.379(3) . ?
C33 C34 1.366(4) . ?
C34 C35 1.376(3) . ?
C1A C2A 1.347(5) . ?
C1A C11A 1.425(5) . ?
C2A C12A 1.393(5) . ?
C3A C4A 1.363(5) . ?
C3A C12A 1.404(4) . ?
C4A C5A 1.378(5) . ?
C5A C13A 1.394(4) . ?
C6A C7A 1.344(4) . ?
C6A C13A 1.424(4) . ?
C7A C14A 1.420(4) . ?
C8A C14A 1.377(4) . ?
C8A C9A 1.381(5) . ?
C9A C10A 1.376(5) . ?
C10A C11A 1.388(5) . ?
C11A C15A 1.420(4) . ?
C12A C16A 1.412(4) . ?
C13A C16A 1.409(4) . ?
C14A C15A 1.417(4) . ?
C15A C16A 1.431(4) . ?
