#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:34:18 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180343 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/12/7201229.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_7201229
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            'C50 H52 Cu I4 N10 O4 S2'
_chemical_formula_weight         1492.28
_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                92.822(15)
_cell_angle_beta                 104.167(15)
_cell_angle_gamma                109.238(14)
_cell_formula_units_Z            1
_cell_length_a                   9.008(4)
_cell_length_b                   10.139(5)
_cell_length_c                   16.671(8)
_cell_measurement_reflns_used    4446
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      1.27
_cell_volume                     1379.8(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.915
_diffrn_measured_fraction_theta_max 0.915
_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  0.0452
_diffrn_reflns_av_sigmaI/netI    0.0733
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9735
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.27
_exptl_absorpt_coefficient_mu    2.761
_exptl_absorpt_correction_T_max  0.802
_exptl_absorpt_correction_T_min  0.679
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.796
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       plates
_exptl_crystal_F_000             727
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.873
_refine_diff_density_min         -1.111
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         4446
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0999
_refine_ls_R_factor_gt           0.0531
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0598P)²+1.4163P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1245
_refine_ls_wR_factor_ref         0.1402
_reflns_number_gt                2692
_reflns_number_total             4446
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b906285h.txt
_cod_data_source_block           3a
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1379.7(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7201229
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 0.0000 0.0000 0.0000 0.0409(4) Uani 1 2 d S . .
I1 I 0.42566(8) 0.19796(6) 0.45665(4) 0.0626(3) Uani 1 1 d . . .
I2 I 1.00011(11) 0.54409(10) 0.83040(5) 0.1115(4) Uani 1 1 d . . .
S100 S 0.0784(4) 0.0314(3) 0.28766(14) 0.0775(9) Uani 1 1 d . . .
N100 N -0.0206(8) -0.0091(7) 0.1156(4) 0.0455(17) Uani 1 1 d . . .
C100 C 0.0215(10) 0.0082(7) 0.1872(5) 0.040(2) Uani 1 1 d . . .
N11 N 0.1689(7) 0.2039(6) 0.0385(3) 0.0354(15) Uani 1 1 d . . .
N21 N 0.5208(8) 0.4043(6) 0.2138(4) 0.0447(18) Uani 1 1 d . . .
H21 H 0.5320 0.3321 0.2359 0.054 Uiso 1 1 calc R . .
N31 N 1.7762(8) 1.0989(6) 0.9623(4) 0.0445(18) Uani 1 1 d . . .
O21 O 0.6103(7) 0.6434(5) 0.2328(4) 0.0661(19) Uani 1 1 d . . .
O28 O 1.4288(7) 0.8626(5) 0.7535(3) 0.0582(17) Uani 1 1 d . . .
C11 C 0.4027(10) 0.3786(7) 0.1361(5) 0.042(2) Uani 1 1 d . . .
C12 C 0.2853(9) 0.2425(7) 0.1109(4) 0.0344(19) Uani 1 1 d . . .
H12 H 0.2888 0.1755 0.1467 0.041 Uiso 1 1 calc R . .
C13 C 0.1612(11) 0.2999(8) -0.0115(5) 0.053(2) Uani 1 1 d . . .
H13 H 0.0792 0.2751 -0.0618 0.064 Uiso 1 1 calc R . .
C14 C 0.2720(12) 0.4359(9) 0.0093(6) 0.075(3) Uani 1 1 d . . .
H14 H 0.2635 0.5015 -0.0270 0.090 Uiso 1 1 calc R . .
C15 C 0.3943(12) 0.4758(9) 0.0825(5) 0.073(3) Uani 1 1 d . . .
H15 H 0.4705 0.5672 0.0958 0.088 Uiso 1 1 calc R . .
N22 N 1.4331(8) 1.0834(6) 0.7841(4) 0.0422(17) Uani 1 1 d . . .
H22 H 1.4003 1.1493 0.7652 0.051 Uiso 1 1 calc R . .
C21 C 0.6197(10) 0.5357(7) 0.2572(5) 0.040(2) Uani 1 1 d . . .
C22 C 0.7369(10) 0.5301(8) 0.3379(5) 0.051(2) Uani 1 1 d . . .
H22A H 0.8121 0.4876 0.3254 0.061 Uiso 1 1 calc . . .
H22B H 0.6756 0.4705 0.3712 0.061 Uiso 1 1 calc . . .
C23 C 0.8340(10) 0.6747(8) 0.3884(5) 0.050(2) Uani 1 1 d . . .
H23A H 0.7587 0.7176 0.4004 0.060 Uiso 1 1 calc . . .
H23B H 0.8962 0.7339 0.3554 0.060 Uiso 1 1 calc . . .
C24 C 0.9512(10) 0.6693(7) 0.4707(5) 0.045(2) Uani 1 1 d . . .
H24A H 0.8885 0.6123 0.5044 0.054 Uiso 1 1 calc . . .
H24B H 1.0242 0.6236 0.4588 0.054 Uiso 1 1 calc . . .
C25 C 1.0527(11) 0.8140(8) 0.5205(5) 0.053(2) Uani 1 1 d . . .
H25A H 1.1154 0.8704 0.4866 0.063 Uiso 1 1 calc . . .
H25B H 0.9791 0.8597 0.5315 0.063 Uiso 1 1 calc . . .
C26 C 1.1676(9) 0.8131(7) 0.6016(5) 0.0378(19) Uani 1 1 d . . .
H26A H 1.2337 0.7589 0.5915 0.045 Uiso 1 1 calc . . .
H26B H 1.1043 0.7656 0.6380 0.045 Uiso 1 1 calc . . .
C27 C 1.2798(10) 0.9581(8) 0.6461(5) 0.045(2) Uani 1 1 d . . .
H27A H 1.2140 1.0156 0.6503 0.054 Uiso 1 1 calc . . .
H27B H 1.3515 1.0012 0.6123 0.054 Uiso 1 1 calc . . .
C28 C 1.3839(10) 0.9604(8) 0.7326(5) 0.045(2) Uani 1 1 d . . .
C31 C 1.5342(9) 1.1106(7) 0.8665(5) 0.0355(19) Uani 1 1 d . . .
C32 C 1.6794(9) 1.0840(7) 0.8848(4) 0.0336(18) Uani 1 1 d . . .
H32 H 1.7116 1.0539 0.8405 0.040 Uiso 1 1 calc R . .
C33 C 1.7250(11) 1.1456(8) 1.0252(5) 0.047(2) Uani 1 1 d . . .
H33 H 1.7876 1.1540 1.0798 0.057 Uiso 1 1 calc R . .
C34 C 1.5883(11) 1.1805(8) 1.0131(5) 0.047(2) Uani 1 1 d . . .
H34 H 1.5623 1.2167 1.0580 0.056 Uiso 1 1 calc R . .
C35 C 1.4892(11) 1.1609(8) 0.9326(5) 0.051(2) Uani 1 1 d . . .
H35 H 1.3933 1.1810 0.9226 0.062 Uiso 1 1 calc R . .
C41 C 0.5993(10) 0.2988(8) 0.5710(5) 0.051(2) Uani 1 1 d . . .
C42 C 0.6326(12) 0.4401(9) 0.5944(5) 0.063(3) Uani 1 1 d . . .
H42 H 0.5771 0.4887 0.5604 0.076 Uiso 1 1 calc R . .
C43 C 0.7485(12) 0.5094(9) 0.6683(6) 0.072(3) Uani 1 1 d . . .
H43 H 0.7745 0.6055 0.6833 0.087 Uiso 1 1 calc R . .
C44 C 0.8247(11) 0.4357(10) 0.7194(5) 0.059(3) Uani 1 1 d . . .
C45 C 0.7938(12) 0.2944(10) 0.6954(6) 0.067(3) Uani 1 1 d . . .
H45 H 0.8496 0.2461 0.7293 0.081 Uiso 1 1 calc R . .
C46 C 0.6800(12) 0.2258(9) 0.6209(6) 0.065(3) Uani 1 1 d . . .
H46 H 0.6579 0.1307 0.6045 0.078 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'
I I -0.4742 1.8119 '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 180.0(4) 2 . ?
N100 Cu1 N11 90.8(2) 2 . ?
N100 Cu1 N11 89.2(2) . . ?
N100 Cu1 N11 89.2(2) 2 2 ?
N100 Cu1 N11 90.8(2) . 2 ?
N11 Cu1 N11 180.0(2) . 2 ?
C100 N100 Cu1 157.5(7) . . ?
N100 C100 S100 179.4(9) . . ?
C12 N11 C13 118.3(6) . . ?
C12 N11 Cu1 123.3(5) . . ?
C13 N11 Cu1 118.5(5) . . ?
C21 N21 C11 125.3(6) . . ?
C32 N31 C33 115.7(7) . . ?
C15 C11 C12 117.1(7) . . ?
C15 C11 N21 125.3(7) . . ?
C12 C11 N21 117.6(6) . . ?
N11 C12 C11 123.6(6) . . ?
N11 C13 C14 121.4(7) . . ?
C15 C14 C13 120.9(8) . . ?
C14 C15 C11 118.8(8) . . ?
C28 N22 C31 124.5(6) . . ?
O21 C21 N21 122.5(7) . . ?
O21 C21 C22 124.1(6) . . ?
N21 C21 C22 113.4(6) . . ?
C21 C22 C23 112.6(6) . . ?
C22 C23 C24 112.8(6) . . ?
C25 C24 C23 113.1(6) . . ?
C26 C25 C24 114.7(6) . . ?
C25 C26 C27 114.0(6) . . ?
C26 C27 C28 114.8(6) . . ?
O28 C28 N22 122.1(7) . . ?
O28 C28 C27 123.1(7) . . ?
N22 C28 C27 114.6(6) . . ?
C32 C31 C35 117.9(7) . . ?
C32 C31 N22 121.0(7) . . ?
C35 C31 N22 121.1(7) . . ?
N31 C32 C31 124.1(7) . . ?
C34 C33 N31 124.4(7) . . ?
C33 C34 C35 118.4(8) . . ?
C34 C35 C31 119.4(7) . . ?
C42 C41 C46 120.6(8) . . ?
C42 C41 I1 118.8(6) . . ?
C46 C41 I1 120.6(6) . . ?
C41 C42 C43 119.9(8) . . ?
C44 C43 C42 119.6(8) . . ?
C43 C44 C45 120.6(8) . . ?
C43 C44 I2 118.5(7) . . ?
C45 C44 I2 120.7(6) . . ?
C44 C45 C46 119.7(8) . . ?
C41 C46 C45 119.5(8) . . ?
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 1.985(7) 2 ?
Cu1 N100 1.985(7) . ?
Cu1 N11 2.078(6) . ?
Cu1 N11 2.078(6) 2 ?
I1 C41 2.102(8) . ?
I2 C44 2.086(9) . ?
S100 C100 1.607(8) . ?
N100 C100 1.146(9) . ?
N11 C12 1.332(8) . ?
N11 C13 1.319(9) . ?
N21 C21 1.378(9) . ?
N21 C11 1.409(9) . ?
N31 C32 1.340(9) . ?
N31 C33 1.366(10) . ?
O21 C21 1.206(8) . ?
O28 C28 1.224(8) . ?
C11 C15 1.370(10) . ?
C11 C12 1.401(10) . ?
C13 C14 1.376(11) . ?
C14 C15 1.367(11) . ?
N22 C28 1.354(9) . ?
N22 C31 1.406(9) . ?
C21 C22 1.510(10) . ?
C22 C23 1.515(11) . ?
C23 C24 1.528(10) . ?
C24 C25 1.518(10) . ?
C25 C26 1.491(10) . ?
C26 C27 1.510(10) . ?
C27 C28 1.509(10) . ?
C31 C32 1.386(10) . ?
C31 C35 1.392(11) . ?
C33 C34 1.362(11) . ?
C34 C35 1.382(11) . ?
C41 C42 1.378(11) . ?
C41 C46 1.374(11) . ?
C42 C43 1.380(12) . ?
C43 C44 1.367(11) . ?
C44 C45 1.384(12) . ?
C45 C46 1.378(12) . ?
