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_7221790
_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            'C64 H82 Ag4 N8 O21 S4'
_chemical_formula_weight         1859.09
_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                72.143(2)
_cell_angle_beta                 70.919(2)
_cell_angle_gamma                77.780(2)
_cell_formula_units_Z            2
_cell_length_a                   14.5639(6)
_cell_length_b                   14.7235(6)
_cell_length_c                   19.5511(8)
_cell_measurement_temperature    293(2)
_cell_volume                     3742.1(3)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1687
_diffrn_reflns_av_unetI/netI     0.1411
_diffrn_reflns_laue_measured_fraction_full 0.996
_diffrn_reflns_laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            77533
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.550
_diffrn_reflns_theta_min         2.889
_exptl_absorpt_coefficient_mu    1.218
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_description       'Rectangular '
_exptl_crystal_F_000             1884
_exptl_crystal_recrystallization_method 'Water and methanol'
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.071
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         17167
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.952
_refine_ls_R_factor_all          0.1918
_refine_ls_R_factor_gt           0.0589
_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^)+(0.0628P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1131
_refine_ls_wR_factor_ref         0.1507
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7179
_reflns_number_total             17167
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ce01452b2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7221785--7221790.cif.'
_cod_database_code               7221790
_shelxl_version_number           2014-3
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