#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:23:56 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180037 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/31/7033110.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_7033110
loop_
_publ_author_name
'Zhao, Shu-Na'
'Song, Xue-Zhi'
'Zhu, Min'
'Meng, Xing'
'Wu, Lan-Lan'
'Song, Shu-Yan'
'Wang, Cheng'
'Zhang, Hong-Jie'
_publ_section_title
;
 Assembly of three coordination polymers based on a sulfonic-carboxylic
 ligand showing high proton conductivity.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              948
_journal_page_last               954
_journal_paper_doi               10.1039/c4dt02870h
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C24 H34 Cu N4 O14 S2'
_chemical_formula_weight         730.21
_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                 93.760(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.6325(9)
_cell_length_b                   12.8807(14)
_cell_length_c                   14.7075(16)
_cell_measurement_reflns_used    1731
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.27
_cell_measurement_theta_min      2.66
_cell_volume                     1631.8(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0683
_diffrn_reflns_av_unetI/netI     0.0695
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8885
_diffrn_reflns_theta_full        24.67
_diffrn_reflns_theta_max         24.67
_diffrn_reflns_theta_min         2.10
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.867
_exptl_absorpt_correction_T_max  0.828
_exptl_absorpt_correction_T_min  0.746
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             758
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.423
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         2766
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0520
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0697P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1270
_refine_ls_wR_factor_ref         0.1481
_reflns_number_gt                1784
_reflns_number_total             2766
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt02870h2.cif
_cod_data_source_block           Cu
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 2827 2014-09-09 07:05:25Z andrius 

 Adding full bibliography for 7033108--7033110.cif.
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7033110
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
C6 C 0.9691(5) 0.3561(3) 1.0123(3) 0.0323(10) Uani 1 1 d .
C7 C 1.0336(5) 0.3196(3) 0.9361(3) 0.0382(11) Uani 1 1 d .
H7 H 1.0339 0.2487 0.9242 0.046 Uiso 1 1 calc R
C8 C 1.0996(5) 0.3890(4) 0.8757(3) 0.0381(11) Uani 1 1 d .
C9 C 1.0974(5) 0.4933(3) 0.8907(3) 0.0356(11) Uani 1 1 d .
H9 H 1.1392 0.5380 0.8491 0.043 Uiso 1 1 calc R
C10 C 1.0323(5) 0.5346(3) 0.9692(3) 0.0302(10) Uani 1 1 d .
C11 C 1.1713(6) 0.3521(4) 0.7917(3) 0.0519(14) Uani 1 1 d .
O1 O 1.1991(4) 0.0699(3) 1.0010(2) 0.0468(8) Uani 1 1 d .
O2 O 1.0471(4) -0.0425(3) 1.1269(2) 0.0471(9) Uani 1 1 d .
O3 O 0.8879(3) 0.1661(2) 1.04173(18) 0.0400(8) Uani 1 1 d .
O4 O 0.7461(4) 0.3019(2) 1.1114(2) 0.0538(9) Uani 1 1 d .
O5 O 1.0076(4) 0.2655(3) 1.1675(2) 0.0601(10) Uani 1 1 d .
O6 O 1.1728(6) 0.2523(3) 0.7823(3) 0.0850(17) Uani 1 1 d .
O7 O 1.2258(6) 0.4105(3) 0.7389(3) 0.0906(15) Uani 1 1 d .
S1 S 0.89686(14) 0.26397(8) 1.08907(7) 0.0368(3) Uani 1 1 d .
Cu01 Cu 1.0000 0.0000 1.0000 0.0398(3) Uani 1 2 d S
N2 N 1.1123(5) -0.0065(4) 1.2736(3) 0.0643(13) Uani 1 1 d .
N1 N 1.4195(5) 0.1144(4) 0.9394(3) 0.0587(12) Uani 1 1 d .
C3 C 1.2931(6) 0.0597(4) 0.9416(3) 0.0456(12) Uani 1 1 d .
C4 C 1.0737(7) 0.0164(5) 1.1892(4) 0.0588(16) Uani 1 1 d .
C2 C 1.5291(6) 0.0999(6) 0.8677(4) 0.086(2) Uani 1 1 d .
H2A H 1.6149 0.1468 0.8779 0.129 Uiso 1 1 calc R
H2B H 1.4772 0.1137 0.8093 0.129 Uiso 1 1 calc R
H2C H 1.5666 0.0297 0.8693 0.129 Uiso 1 1 calc R
C5 C 1.1332(9) -0.1109(6) 1.3004(5) 0.109(3) Uani 1 1 d .
H5A H 1.1616 -0.1139 1.3646 0.163 Uiso 1 1 calc R
H5B H 1.2141 -0.1414 1.2674 0.163 Uiso 1 1 calc R
H5C H 1.0383 -0.1484 1.2875 0.163 Uiso 1 1 calc R
C1 C 1.4543(9) 0.1938(7) 1.0056(5) 0.115(3) Uani 1 1 d .
H1A H 1.5514 0.2259 0.9940 0.172 Uiso 1 1 calc R
H1B H 1.4613 0.1638 1.0654 0.172 Uiso 1 1 calc R
H1C H 1.3735 0.2452 1.0018 0.172 Uiso 1 1 calc R
C12 C 1.1354(11) 0.0728(7) 1.3437(5) 0.154(4) Uani 1 1 d .
H12A H 1.1630 0.0403 1.4013 0.231 Uiso 1 1 calc R
H12B H 1.0412 0.1116 1.3479 0.231 Uiso 1 1 calc R
H12C H 1.2172 0.1187 1.3283 0.231 Uiso 1 1 calc R
H3 H 1.284(5) 0.005(3) 0.897(3) 0.040(13) Uiso 1 1 d .
H4 H 1.065(5) 0.078(4) 1.177(3) 0.047(16) Uiso 1 1 d .
H13 H 1.202(8) 0.232(5) 0.737(5) 0.10(3) Uiso 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'
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'
N N 0.0061 0.0033 '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
C7 C6 C10 120.2(4) . 3_767
C7 C6 S1 118.0(3) . .
C10 C6 S1 121.8(3) 3_767 .
C6 C7 C8 120.1(4) . .
C9 C8 C7 120.9(4) . .
C9 C8 C11 117.3(4) . .
C7 C8 C11 121.7(4) . .
C8 C9 C10 120.8(4) . .
C10 C10 C9 118.6(5) 3_767 .
C10 C10 C6 119.3(5) 3_767 3_767
C9 C10 C6 122.1(4) . 3_767
O7 C11 O6 123.3(4) . .
O7 C11 C8 122.4(4) . .
O6 C11 C8 114.3(4) . .
C3 O1 Cu01 124.6(3) . .
C4 O2 Cu01 124.6(4) . .
O3 S1 O4 112.64(19) . .
O3 S1 O5 114.1(2) . .
O4 S1 O5 111.8(2) . .
O3 S1 C6 106.65(18) . .
O4 S1 C6 106.08(19) . .
O5 S1 C6 104.8(2) . .
O1 Cu01 O1 180.0 . 3_757
O1 Cu01 O2 89.67(13) . .
O1 Cu01 O2 90.33(13) 3_757 .
O1 Cu01 O2 90.33(13) . 3_757
O1 Cu01 O2 89.67(13) 3_757 3_757
O2 Cu01 O2 180.000(1) . 3_757
C4 N2 C5 120.3(6) . .
C4 N2 C12 122.1(6) . .
C5 N2 C12 117.5(6) . .
C3 N1 C1 120.7(5) . .
C3 N1 C2 121.8(5) . .
C1 N1 C2 117.5(5) . .
O1 C3 N1 123.3(5) . .
O2 C4 N2 127.6(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C6 C7 1.367(5) .
C6 C10 1.434(6) 3_767
C6 S1 1.779(4) .
C7 C8 1.408(6) .
C8 C9 1.361(6) .
C8 C11 1.496(6) .
C9 C10 1.420(5) .
C10 C10 1.412(8) 3_767
C10 C6 1.434(6) 3_767
C11 O7 1.199(5) .
C11 O6 1.293(6) .
O1 C3 1.238(5) .
O1 Cu01 1.939(3) .
O2 C4 1.201(7) .
O2 Cu01 1.962(3) .
O3 S1 1.439(3) .
O4 S1 1.448(3) .
O5 S1 1.449(3) .
Cu01 O1 1.939(3) 3_757
Cu01 O2 1.962(3) 3_757
N2 C4 1.298(7) .
N2 C5 1.409(8) .
N2 C12 1.456(8) .
N1 C3 1.301(6) .
N1 C1 1.430(8) .
N1 C2 1.475(6) .
