Cd(ii) and Cu(ii) coordination polymers constructed from the expanded 1,4-bis(4-pyridyl)-2,3-diaza-1,3-butadiene ligand: conventional and ultrasound-assisted synthesis, crystal structure, luminescence and magnetic properties
Rad-Yousefnia, Negar; Shaabani, Behrouz; Zahedi, Mansoureh; Kubicki, Maciej; Aygün, Muhittin; Lloret, Francesc; Julve, Miguel; Grześkiewicz, Anita M.; Zakerhamidi, Mohammad Sadegh; Kazak, Canan; New Journal of Chemistry 42 (2018) 15860–; doi:10.1039/C8NJ02605J

data_7057661
_publ_section_title
;
 Cd(ii) and Cu(ii) coordination polymers constructed from the expanded
 1,4-bis(4-pyridyl)-2,3-diaza-1,3-butadiene ligand: conventional and
 ultrasound-assisted synthesis, crystal structure, luminescence and
 magnetic properties
;
_journal_issue                   19
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              15860
_journal_paper_doi               10.1039/C8NJ02605J
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'C12 H12 Cd N4 O5 S, H2 O'
_chemical_formula_sum            'C12 H14 Cd N4 O6 S'
_chemical_formula_weight         454.73
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
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_audit_update_record
;
2018-08-09 deposited with the CCDC.
2018-08-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_measurement_temperature    100(1)
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_cell_volume                     1773.7(3)
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_diffrn_ambient_environment      N~2~
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_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0805
_diffrn_reflns_av_unetI/netI     0.0655
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_diffrn_reflns_limit_h_max       6
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_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -36
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_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_description       plate
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.957
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_refine_diff_density_rms         0.204
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         3851
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0630
_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^)+(0.0647P)^2^+12.7639P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1517
_refine_ls_wR_factor_ref         0.1555
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3553
_reflns_number_total             3851
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj02605j2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7057660--7057662.cif.'
_cod_database_code               7057661
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              44882
_shelx_fab_checksum              77082