Structural diversities in Cu(i) and Ag(i) sulfonate coordination polymers and their anion exchange properties
Singh, Suryabhan; Karthik, Rajendran; CrystEngComm 17 (2015) 7363–; doi:10.1039/C5CE01452B

data_7221785
_publ_section_title
;
 Structural diversities in Cu(i) and Ag(i) sulfonate coordination polymers
 and their anion exchange properties
;
_journal_issue                   38
_journal_name_full               CrystEngComm
_journal_page_first              7363
_journal_paper_doi               10.1039/C5CE01452B
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C26 H24 Cu2 N4 O8 S2'
_chemical_formula_weight         711.71
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2015-05-18 deposited with the CCDC.
2015-08-13 downloaded from the CCDC.
;
_cell_angle_alpha                83.411(10)
_cell_angle_beta                 82.267(10)
_cell_angle_gamma                73.463(13)
_cell_formula_units_Z            2
_cell_length_a                   8.2085(12)
_cell_length_b                   9.8703(14)
_cell_length_c                   17.3769(19)
_cell_measurement_temperature    293(2)
_cell_volume                     1333.0(3)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.838
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0827
_diffrn_reflns_av_unetI/netI     0.1649
_diffrn_reflns_laue_measured_fraction_full 0.995
_diffrn_reflns_laue_measured_fraction_max 0.838
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            14250
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.838
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         30.921
_diffrn_reflns_theta_min         2.546
_exptl_absorpt_coefficient_mu    1.812
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78085
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.773
_exptl_crystal_description       Reactangular
_exptl_crystal_F_000             724
_exptl_crystal_recrystallization_method 'DMF and water'
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.27
_refine_diff_density_max         1.937
_refine_diff_density_min         -0.770
_refine_diff_density_rms         0.183
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         7075
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1579
_refine_ls_R_factor_gt           0.0939
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0648P)^2^+5.5497P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1892
_refine_ls_wR_factor_ref         0.2334
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3858
_reflns_number_total             7075
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ce01452b2.cif
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_cod_depositor_comments
'Adding full bibliography for 7221785--7221790.cif.'
_cod_database_code               7221785
_shelxl_version_number           2014-3
_shelx_res_checksum              99556