A copper(ii)-coordination polymer based on a sulfonic-carboxylic ligand exhibits high water-facilitated proton conductivity.
Tayade, Sakharam B.; Lllathvalappil, Rajith; Lapalikar, Vaidehi; Markad, Datta; Kurungot, Sreekumar; Pujari, Bhalchandra; Kumbhar, Avinash S.; Dalton transactions (Cambridge, England : 2003) 48 (2019) 11034–11044; doi:10.1039/c9dt01983a

data_7700252
_publ_section_title
;
 A copper(ii)-coordination polymer based on a sulfonic-carboxylic ligand
 exhibits high water-facilitated proton conductivity.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11034
_journal_page_last               11044
_journal_paper_doi               10.1039/c9dt01983a
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C42 H34 Cu2 N12 O17 S2, 5(H2 O)'
_chemical_formula_sum            'C42 H44 Cu2 N12 O22 S2'
_chemical_formula_weight         1260.09
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2018-08-08
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-05-13 deposited with the CCDC.    2019-06-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.441(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.7310(8)
_cell_length_b                   18.7611(16)
_cell_length_c                   13.3099(11)
_cell_measurement_reflns_used    9843
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.30
_cell_measurement_theta_min      3.37
_cell_volume                     2397.0(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al.,  2007)'
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker PHOTON 100 CMOS'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_unetI/netI     0.0535
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            24923
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.000
_diffrn_reflns_theta_max         68.433
_diffrn_reflns_theta_min         4.110
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.791
_exptl_absorpt_correction_T_max  0.715
_exptl_absorpt_correction_T_min  0.520
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_colour            BLUE
_exptl_crystal_density_diffrn    1.746
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             1292
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.414
_refine_diff_density_min         -0.628
_refine_diff_density_rms         0.080
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.113(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     749
_refine_ls_number_reflns         8231
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0355
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0583P)^2^+0.6305P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0924
_refine_ls_wR_factor_ref         0.0932
_reflns_Friedel_coverage         0.939
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.988
_reflns_number_gt                8021
_reflns_number_total             8231
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt01983a2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/home/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 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7700252.cif.
;
_cod_database_code               7700252
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.887(18)
 0.113(18)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
3. Restrained distances
 O17-H17A = O17-H17B
 0.87 with sigma of 0.02
 H17A-H17B
 1.38 with sigma of 0.04
 Cu2-H17A \\sim Cu2-H17B
 with sigma of 0.02
4.a Free rotating group:
 O18(H18A,H18B), O19(H19A,H19B), O20(H20A,H20B), O21(H21A,H21B), O22(H22A,H22B)
4.b Rotating group:
 O8(H8A,H8B), O16(H16A)
4.c Aromatic/amide H refined with riding coordinates:
 N3(H3), N4(H4), N5(H5), N6(H6), C1(H1), C2(H2), C3(H3A), C8(H8), C9(H9),
 C10(H10), C17(H17), C18(H18), C20(H20), C21(H21), N9(H9A), N10(H10A), N11(H11),
  N12(H12), C22(H22), C23(H23), C24(H24), C29(H29), C30(H30), C31(H31),
 C38(H38), C39(H39), C41(H41), C42(H42)
;
_shelx_res_checksum              91528
_olex2_submission_special_instructions 'No special instructions were received'