#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:32:41 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180399 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/68/7206832.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_7206832
loop_
_publ_author_name
'Martí-Centelles, Vicente'
'Kumar, D. Krishna'
'White, Andrew J. P.'
'Luis, Santiago V.'
'Vilar, Ramon'
_publ_section_title
;
 Zinc(ii) coordination polymers with pseudopeptidic ligands
;
_journal_issue                   23
_journal_name_full               CrystEngComm
_journal_page_first              6997
_journal_paper_doi               10.1039/c1ce05872j
_journal_volume                  13
_journal_year                    2011
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C24 H39 N6 O3 Zn, O4 S, 19/12(H2 O)'
_chemical_formula_sum            'C24 H42.17 N6 O8.58 S Zn'
_chemical_formula_weight         649.57
_chemical_name_systematic
;
?
;
_space_group_IT_number           155
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  'R 3 2"'
_symmetry_space_group_name_H-M   'R 3 2 :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   11.63262(9)
_cell_length_b                   11.63262(9)
_cell_length_c                   39.8175(3)
_cell_measurement_reflns_used    11167
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      72.3207
_cell_measurement_theta_min      3.3271
_cell_volume                     4666.16(6)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 8.2556
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'OD Xcalibur PX Ultra'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0138
_diffrn_reflns_av_sigmaI/netI    0.0076
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            12699
_diffrn_reflns_theta_full        72.47
_diffrn_reflns_theta_max         72.47
_diffrn_reflns_theta_min         3.33
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.198
_exptl_absorpt_correction_T_max  0.794
_exptl_absorpt_correction_T_min  0.628
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             2057
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.461
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details
'Flack H D (1983), Acta Cryst. A39, 876-881, 869 Friedel pairs'
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         2067
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0324
_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)+(0.0576P)²+6.6785P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0928
_refine_ls_wR_factor_ref         0.0928
_reflns_number_gt                2064
_reflns_number_total             2067
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05872j.txt
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Rhombohedral' changed to
'rhombohedral' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      R32
_cod_database_code               7206832
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
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
Zn1 Zn 0.6667 0.3333 0.595090(12) 0.03569(17) Uani 1 3 d S . .
N1 N 0.6423(2) 0.1617(2) 0.62180(5) 0.0330(4) Uani 1 1 d D . .
H1A H 0.5540(5) 0.106(3) 0.6206(7) 0.045(7) Uiso 1 1 d D . .
H1B H 0.673(3) 0.185(3) 0.6429(3) 0.031(7) Uiso 1 1 d D . .
C2 C 0.7159(3) 0.1026(3) 0.60658(6) 0.0359(5) Uani 1 1 d . . .
H2A H 0.7801 0.1044 0.6236 0.043 Uiso 1 1 calc R . .
C3 C 0.7942(3) 0.1871(3) 0.57668(5) 0.0349(5) Uani 1 1 d . A .
O3 O 0.76980(19) 0.26874(19) 0.56368(4) 0.0400(4) Uani 1 1 d . . .
N4 N 0.8866(2) 0.1629(2) 0.56444(5) 0.0395(5) Uani 1 1 d D . .
H4A H 0.906(4) 0.110(3) 0.5769(7) 0.055(8) Uiso 1 1 d D . .
C5 C 0.9407(4) 0.2067(4) 0.53159(7) 0.038(2) Uani 0.50 1 d PGDU A -1
C6 C 1.0505(4) 0.1919(4) 0.52600(8) 0.0423(12) Uani 0.50 1 d PGD A -1
H6A H 1.0872 0.1668 0.5439 0.051 Uiso 0.50 1 calc PR A -1
C7 C 1.1066(4) 0.2138(4) 0.49416(9) 0.0479(11) Uani 0.50 1 d PGD A -1
H7A H 1.1817 0.2037 0.4903 0.057 Uiso 0.50 1 calc PR A -1
C8 C 1.0529(4) 0.2506(5) 0.46791(7) 0.0309(19) Uani 0.50 1 d PGDU . -1
C9 C 0.9431(4) 0.2654(4) 0.47350(8) 0.0435(12) Uani 0.50 1 d PGD A -1
H9A H 0.9064 0.2905 0.4556 0.052 Uiso 0.50 1 calc PR A -1
C10 C 0.8869(4) 0.2434(4) 0.50534(9) 0.0417(12) Uani 0.50 1 d PGD A -1
H10A H 0.8119 0.2536 0.5092 0.050 Uiso 0.50 1 calc PR A -1
C11 C 0.6280(4) -0.0411(3) 0.59470(9) 0.0585(8) Uani 1 1 d . . .
H11A H 0.6883 -0.0688 0.5841 0.070 Uiso 1 1 calc R . .
C12 C 0.5290(5) -0.0549(4) 0.56799(11) 0.0859(14) Uani 1 1 d . . .
H12A H 0.4757 -0.1482 0.5613 0.129 Uiso 1 1 calc R . .
H12B H 0.5767 -0.0012 0.5484 0.129 Uiso 1 1 calc R . .
H12C H 0.4706 -0.0241 0.5770 0.129 Uiso 1 1 calc R . .
C13 C 0.5600(5) -0.1351(4) 0.62409(14) 0.0935(16) Uani 1 1 d . . .
H13A H 0.5044 -0.2256 0.6156 0.140 Uiso 1 1 calc R . .
H13B H 0.5045 -0.1074 0.6362 0.140 Uiso 1 1 calc R . .
H13C H 0.6274 -0.1326 0.6393 0.140 Uiso 1 1 calc R . .
S20 S 0.6667 0.3333 0.70221(2) 0.0296(2) Uani 1 3 d S . .
O21 O 0.6667 0.3333 0.73881(7) 0.0598(9) Uani 1 3 d S . .
O22 O 0.7554(2) 0.2882(2) 0.68890(5) 0.0481(5) Uani 1 1 d . . .
O30 O 0.9815(5) 0.3418(4) 0.65383(14) 0.0655(14) Uani 0.50 1 d P . .
O40 O 0.6667 0.3333 0.4967(12) 0.062(11) Uiso 0.08 3 d SP . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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
O3 Zn1 O3 88.57(7) . 3_665
O3 Zn1 O3 88.57(7) . 2_655
O3 Zn1 O3 88.57(7) 3_665 2_655
O3 Zn1 N1 78.32(7) . .
O3 Zn1 N1 96.29(8) 3_665 .
O3 Zn1 N1 165.86(7) 2_655 .
O3 Zn1 N1 96.29(8) . 2_655
O3 Zn1 N1 165.86(7) 3_665 2_655
O3 Zn1 N1 78.32(7) 2_655 2_655
N1 Zn1 N1 97.69(7) . 2_655
O3 Zn1 N1 165.86(8) . 3_665
O3 Zn1 N1 78.32(7) 3_665 3_665
O3 Zn1 N1 96.29(8) 2_655 3_665
N1 Zn1 N1 97.69(7) . 3_665
N1 Zn1 N1 97.69(7) 2_655 3_665
C2 N1 Zn1 113.11(15) . .
N1 C2 C3 108.8(2) . .
N1 C2 C11 114.2(2) . .
C3 C2 C11 108.6(2) . .
O3 C3 N4 122.0(2) . .
O3 C3 C2 122.1(2) . .
N4 C3 C2 115.8(2) . .
C3 O3 Zn1 114.56(14) . .
C3 N4 C8 127.3(3) . 6_766
C3 N4 C5 121.1(2) . .
C6 C5 C10 120.0 . .
C6 C5 N4 111.7(2) . .
C10 C5 N4 127.8(2) . .
C5 C6 C7 120.0 . .
C6 C7 C8 120.0 . .
C9 C8 C7 120.0 . .
C9 C8 N4 120.4(2) . 6_766
C7 C8 N4 119.6(2) . 6_766
C8 C9 C10 120.0 . .
C9 C10 C5 120.0 . .
C12 C11 C13 111.6(4) . .
C12 C11 C2 112.9(3) . .
C13 C11 C2 111.6(3) . .
O21 S20 O22 111.11(8) . .
O21 S20 O22 111.11(8) . 3_665
O22 S20 O22 107.78(9) . 3_665
O21 S20 O22 111.11(8) . 2_655
O22 S20 O22 107.78(9) . 2_655
O22 S20 O22 107.78(9) 3_665 2_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O3 2.1142(17) .
Zn1 O3 2.1142(17) 3_665
Zn1 O3 2.1142(17) 2_655
Zn1 N1 2.152(2) .
Zn1 N1 2.152(2) 2_655
Zn1 N1 2.152(2) 3_665
N1 C2 1.470(3) .
C2 C3 1.522(3) .
C2 C11 1.535(4) .
C3 O3 1.234(3) .
C3 N4 1.332(3) .
N4 C8 1.426(3) 6_766
N4 C5 1.430(3) .
C5 C6 1.3900 .
C5 C10 1.3900 .
C6 C7 1.3900 .
C7 C8 1.3900 .
C8 C9 1.3900 .
C8 N4 1.426(3) 6_766
C9 C10 1.3900 .
C11 C12 1.516(6) .
C11 C13 1.525(5) .
S20 O21 1.457(3) .
S20 O22 1.4714(19) .
S20 O22 1.4714(19) 3_665
S20 O22 1.4714(19) 2_655
O30 O30 1.158(11) 10_546
