#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:46:23 +0100 (Fri 25 de Mar de 2016) $
#$Revision: 179989 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/83/7028380.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_7028380
loop_
_publ_author_name
'Tian, Yuyang'
'Allan, Phoebe K.'
'Renouf, Catherine L.'
'He, Xiang'
'McCormick, Laura J.'
'Morris, Russell E.'
_publ_section_title
;
 Synthesis and structural characterization of a single-crystal to
 single-crystal transformable coordination polymer.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1519
_journal_page_last               1523
_journal_paper_doi               10.1039/c3dt52579a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C26 H22 Cu3 N2 O18 S2'
_chemical_formula_weight         905.20
_chemical_name_common            'hydrated compound 1'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 109.701(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            2
_cell_length_a                   11.017(5)
_cell_length_b                   11.814(5)
_cell_length_c                   12.135(5)
_cell_measurement_reflns_used    4736
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      34.65
_cell_measurement_theta_min      2.85
_cell_volume                     1487.0(11)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEXII (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker AXS APEXII'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_monochromator  'Si(111) Crystal'
_diffrn_radiation_source         '11.3.1 ALS, LBNL. CA'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.0578
_diffrn_reflns_av_unetI/netI     0.0473
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21375
_diffrn_reflns_theta_full        34.65
_diffrn_reflns_theta_max         34.65
_diffrn_reflns_theta_min         2.85
_exptl_absorpt_coefficient_mu    2.890
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.750
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Bruker SADABS
;
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    2.022
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Chip
_exptl_crystal_F_000             910
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.625
_refine_diff_density_min         -0.787
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4736
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0327
_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)+(0.0464P)²+1.2719P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0904
_refine_ls_wR_factor_ref         0.0938
_reflns_number_gt                4201
_reflns_number_total             4736
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c3dt52579a.txt
_cod_data_source_block           mor20
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7028380
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Cu1 Cu 0.68186(2) 0.865763(19) 0.49489(2) 0.01249(7) Uani 1 1 d .
Cu2 Cu 1.5000 1.0000 1.0000 0.00987(8) Uani 1 2 d S
S1 S 1.38017(4) 0.92323(4) 0.71439(4) 0.01154(9) Uani 1 1 d .
N1 N 1.32306(15) 0.99624(13) 1.00573(14) 0.0115(3) Uani 1 1 d .
O1W O 0.70366(14) 0.75937(14) 0.37733(14) 0.0205(3) Uani 1 1 d D
H1A H 0.6271(18) 0.731(3) 0.328(2) 0.031 Uiso 1 1 d D
H1B H 0.765(2) 0.757(3) 0.343(2) 0.031 Uiso 1 1 d D
O2W O 0.65072(14) 0.95708(12) 0.62065(13) 0.0164(3) Uani 1 1 d D
H2A H 0.608(3) 0.9101(19) 0.655(2) 0.025 Uiso 1 1 d D
H2B H 0.603(3) 1.0232(17) 0.599(3) 0.025 Uiso 1 1 d D
O3 O 0.86627(14) 0.86743(13) 0.57383(13) 0.0171(3) Uani 1 1 d .
O4 O 0.82478(14) 0.77433(13) 0.71737(14) 0.0188(3) Uani 1 1 d .
O5 O 1.49230(13) 0.65387(11) 0.91923(13) 0.0145(3) Uani 1 1 d .
O6 O 1.51371(13) 0.82814(11) 0.98913(12) 0.0136(2) Uani 1 1 d .
O7 O 1.42411(14) 1.01377(12) 0.80019(12) 0.0151(3) Uani 1 1 d .
O8 O 1.48285(14) 0.84355(13) 0.71709(14) 0.0186(3) Uani 1 1 d .
O9 O 1.31193(14) 0.96651(12) 0.59758(12) 0.0163(3) Uani 1 1 d .
C1 C 0.90032(18) 0.81713(16) 0.67288(17) 0.0147(3) Uani 1 1 d .
C2 C 1.04385(17) 0.80515(16) 0.73569(17) 0.0132(3) Uani 1 1 d .
C3 C 1.08590(18) 0.73539(17) 0.83404(17) 0.0155(3) Uani 1 1 d .
H3 H 1.0245 0.7002 0.8622 0.019 Uiso 1 1 calc R
C4 C 1.13440(18) 0.85870(15) 0.69621(17) 0.0132(3) Uani 1 1 d .
H4 H 1.1068 0.9051 0.6283 0.016 Uiso 1 1 calc R
C5 C 1.21637(18) 0.71682(17) 0.89115(17) 0.0148(3) Uani 1 1 d .
H5 H 1.2436 0.6664 0.9559 0.018 Uiso 1 1 calc R
C6 C 1.26568(17) 0.84384(15) 0.75682(16) 0.0116(3) Uani 1 1 d .
C7 C 1.30790(17) 0.77169(15) 0.85411(16) 0.0118(3) Uani 1 1 d .
C8 C 1.44803(16) 0.75250(15) 0.92556(16) 0.0112(3) Uani 1 1 d .
C9 C 1.23126(18) 1.05273(17) 0.92261(18) 0.0156(3) Uani 1 1 d .
H9 H 1.2547 1.0935 0.8653 0.019 Uiso 1 1 calc R
C10 C 1.28955(18) 0.94270(19) 1.08869(18) 0.0188(4) Uani 1 1 d .
H10 H 1.3538 0.9026 1.1482 0.023 Uiso 1 1 calc R
C11 C 1.16497(19) 0.9439(2) 1.09053(19) 0.0211(4) Uani 1 1 d .
H11 H 1.1450 0.9068 1.1518 0.025 Uiso 1 1 calc R
C12 C 1.10408(18) 1.05388(17) 0.91706(18) 0.0166(4) Uani 1 1 d .
H12 H 1.0411 1.0920 0.8547 0.020 Uiso 1 1 calc R
C13 C 1.06840(17) 0.99959(16) 1.00214(17) 0.0133(3) 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 0.0040 0.0020 '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 0.2862 1.4771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0076 0.0040 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0133 0.0073 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1434 0.1473 '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 Cu1 O1W 90.06(7) . .
O3 Cu1 O2W 92.21(7) . .
O1W Cu1 O2W 172.98(6) . .
O3 Cu1 O5 173.60(6) . 4_475
O1W Cu1 O5 87.53(6) . 4_475
O2W Cu1 O5 89.52(6) . 4_475
O3 Cu1 O9 91.95(6) . 3_776
O1W Cu1 O9 99.54(7) . 3_776
O2W Cu1 O9 87.02(6) . 3_776
O5 Cu1 O9 94.29(6) 4_475 3_776
N1 Cu2 N1 180.000(1) 3_877 .
N1 Cu2 O6 85.69(6) 3_877 .
N1 Cu2 O6 94.32(6) . .
N1 Cu2 O6 94.31(6) 3_877 3_877
N1 Cu2 O6 85.68(6) . 3_877
O6 Cu2 O6 180.000(1) . 3_877
N1 Cu2 O7 88.48(6) 3_877 .
N1 Cu2 O7 91.52(6) . .
O6 Cu2 O7 90.62(5) . .
O6 Cu2 O7 89.38(5) 3_877 .
N1 Cu2 O7 91.52(6) 3_877 3_877
N1 Cu2 O7 88.48(6) . 3_877
O6 Cu2 O7 89.38(5) . 3_877
O6 Cu2 O7 90.62(5) 3_877 3_877
O7 Cu2 O7 180.000(1) . 3_877
O9 S1 O7 112.10(9) . .
O9 S1 O8 112.92(9) . .
O7 S1 O8 112.84(9) . .
O9 S1 C6 106.44(9) . .
O7 S1 C6 106.08(9) . .
O8 S1 C6 105.79(9) . .
C9 N1 C10 118.07(16) . .
C9 N1 Cu2 117.75(13) . .
C10 N1 Cu2 124.17(13) . .
Cu1 O1W H1A 113.5(18) . .
Cu1 O1W H1B 130.1(19) . .
H1A O1W H1B 110(2) . .
Cu1 O2W H2A 105.8(18) . .
Cu1 O2W H2B 117.6(18) . .
H2A O2W H2B 108(2) . .
C1 O3 Cu1 112.81(13) . .
C8 O5 Cu1 116.20(12) . 4_676
C8 O6 Cu2 135.65(12) . .
S1 O7 Cu2 128.29(9) . .
S1 O9 Cu1 133.68(9) . 3_776
O4 C1 O3 124.79(18) . .
O4 C1 C2 118.86(17) . .
O3 C1 C2 116.28(17) . .
C3 C2 C4 119.47(17) . .
C3 C2 C1 118.40(17) . .
C4 C2 C1 122.10(17) . .
C5 C3 C2 120.70(18) . .
C5 C3 H3 119.7 . .
C2 C3 H3 119.7 . .
C6 C4 C2 119.74(17) . .
C6 C4 H4 120.1 . .
C2 C4 H4 120.1 . .
C3 C5 C7 120.38(18) . .
C3 C5 H5 119.8 . .
C7 C5 H5 119.8 . .
C4 C6 C7 120.74(17) . .
C4 C6 S1 119.38(14) . .
C7 C6 S1 119.81(14) . .
C5 C7 C6 118.90(17) . .
C5 C7 C8 117.07(16) . .
C6 C7 C8 123.99(16) . .
O6 C8 O5 122.72(17) . .
O6 C8 C7 121.15(16) . .
O5 C8 C7 116.10(16) . .
N1 C9 C12 122.52(18) . .
N1 C9 H9 118.7 . .
C12 C9 H9 118.7 . .
N1 C10 C11 122.27(18) . .
N1 C10 H10 118.9 . .
C11 C10 H10 118.9 . .
C10 C11 C13 119.81(19) . .
C10 C11 H11 120.1 . .
C13 C11 H11 120.1 . .
C9 C12 C13 119.96(18) . .
C9 C12 H12 120.0 . .
C13 C12 H12 120.0 . .
C12 C13 C11 117.30(17) . .
C12 C13 C13 120.7(2) . 3_777
C11 C13 C13 122.0(2) . 3_777
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O3 1.9321(17) .
Cu1 O1W 1.9758(16) .
Cu1 O2W 1.9909(16) .
Cu1 O5 1.9914(16) 4_475
Cu1 O9 2.2895(16) 3_776
Cu2 N1 1.9744(18) 3_877
Cu2 N1 1.9744(18) .
Cu2 O6 2.0435(16) .
Cu2 O6 2.0435(16) 3_877
Cu2 O7 2.2886(17) .
Cu2 O7 2.2886(17) 3_877
S1 O9 1.4552(15) .
S1 O7 1.4570(15) .
S1 O8 1.4636(16) .
S1 C6 1.7815(19) .
N1 C9 1.341(2) .
N1 C10 1.342(2) .
O1W H1A 0.920(17) .
O1W H1B 0.912(17) .
O2W H2A 0.917(16) .
O2W H2B 0.932(16) .
O3 C1 1.278(2) .
O4 C1 1.242(2) .
O5 C8 1.275(2) .
O5 Cu1 1.9914(16) 4_676
O6 C8 1.241(2) .
O9 Cu1 2.2895(16) 3_776
C1 C2 1.513(3) .
C2 C3 1.395(3) .
C2 C4 1.395(3) .
C3 C5 1.387(3) .
C3 H3 0.9500 .
C4 C6 1.395(3) .
C4 H4 0.9500 .
C5 C7 1.395(3) .
C5 H5 0.9500 .
C6 C7 1.402(3) .
C7 C8 1.511(2) .
C9 C12 1.380(3) .
C9 H9 0.9500 .
C10 C11 1.380(3) .
C10 H10 0.9500 .
C11 C13 1.395(3) .
C11 H11 0.9500 .
C12 C13 1.380(3) .
C12 H12 0.9500 .
C13 C13 1.491(4) 3_777
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N1 Cu2 N1 C9 55(100) 3_877 .
O6 Cu2 N1 C9 -121.75(15) . .
O6 Cu2 N1 C9 58.25(15) 3_877 .
O7 Cu2 N1 C9 -31.01(15) . .
O7 Cu2 N1 C9 148.99(15) 3_877 .
N1 Cu2 N1 C10 -124(100) 3_877 .
O6 Cu2 N1 C10 59.62(17) . .
O6 Cu2 N1 C10 -120.38(17) 3_877 .
O7 Cu2 N1 C10 150.36(17) . .
O7 Cu2 N1 C10 -29.64(17) 3_877 .
O1W Cu1 O3 C1 -109.92(14) . .
O2W Cu1 O3 C1 63.44(14) . .
O5 Cu1 O3 C1 -42.2(6) 4_475 .
O9 Cu1 O3 C1 150.53(14) 3_776 .
N1 Cu2 O6 C8 -127.43(19) 3_877 .
N1 Cu2 O6 C8 52.57(19) . .
O6 Cu2 O6 C8 144(100) 3_877 .
O7 Cu2 O6 C8 -39.00(18) . .
O7 Cu2 O6 C8 141.00(18) 3_877 .
O9 S1 O7 Cu2 166.85(9) . .
O8 S1 O7 Cu2 -64.32(12) . .
C6 S1 O7 Cu2 51.07(12) . .
N1 Cu2 O7 S1 97.46(11) 3_877 .
N1 Cu2 O7 S1 -82.54(11) . .
O6 Cu2 O7 S1 11.80(11) . .
O6 Cu2 O7 S1 -168.20(11) 3_877 .
O7 Cu2 O7 S1 141(100) 3_877 .
O7 S1 O9 Cu1 25.94(15) . 3_776
O8 S1 O9 Cu1 -102.85(13) . 3_776
C6 S1 O9 Cu1 141.51(11) . 3_776
Cu1 O3 C1 O4 -2.2(3) . .
Cu1 O3 C1 C2 174.64(12) . .
O4 C1 C2 C3 7.4(3) . .
O3 C1 C2 C3 -169.71(18) . .
O4 C1 C2 C4 -174.62(18) . .
O3 C1 C2 C4 8.3(3) . .
C4 C2 C3 C5 -1.5(3) . .
C1 C2 C3 C5 176.61(18) . .
C3 C2 C4 C6 -1.3(3) . .
C1 C2 C4 C6 -179.35(17) . .
C2 C3 C5 C7 2.8(3) . .
C2 C4 C6 C7 2.8(3) . .
C2 C4 C6 S1 -173.91(14) . .
O9 S1 C6 C4 -16.86(17) . .
O7 S1 C6 C4 102.70(16) . .
O8 S1 C6 C4 -137.21(15) . .
O9 S1 C6 C7 166.39(15) . .
O7 S1 C6 C7 -74.05(17) . .
O8 S1 C6 C7 46.04(17) . .
C3 C5 C7 C6 -1.4(3) . .
C3 C5 C7 C8 176.31(17) . .
C4 C6 C7 C5 -1.5(3) . .
S1 C6 C7 C5 175.25(14) . .
C4 C6 C7 C8 -178.95(17) . .
S1 C6 C7 C8 -2.2(3) . .
Cu2 O6 C8 O5 163.24(13) . .
Cu2 O6 C8 C7 -19.1(3) . .
Cu1 O5 C8 O6 -10.5(2) 4_676 .
Cu1 O5 C8 C7 171.76(12) 4_676 .
C5 C7 C8 O6 -107.7(2) . .
C6 C7 C8 O6 69.8(3) . .
C5 C7 C8 O5 70.1(2) . .
C6 C7 C8 O5 -112.4(2) . .
C10 N1 C9 C12 -2.6(3) . .
Cu2 N1 C9 C12 178.71(16) . .
C9 N1 C10 C11 0.2(3) . .
Cu2 N1 C10 C11 178.84(17) . .
N1 C10 C11 C13 1.8(4) . .
N1 C9 C12 C13 2.9(3) . .
C9 C12 C13 C11 -0.8(3) . .
C9 C12 C13 C13 179.7(2) . 3_777
C10 C11 C13 C12 -1.4(3) . .
C10 C11 C13 C13 178.1(2) . 3_777
