A uniquely fabricated Cu(ii)-metallacycle as a reusable highly sensitive dual-channel and practically functional metalloreceptor for Fe3+ and Ca2+ ions: an inorganic site of cation detection
Thakur, Neha; Pandey, Mrituanjay D.; Pandey, Rampal; New Journal of Chemistry 42 (2018) 3582–; doi:10.1039/C7NJ03294C

data_7056925
_publ_section_title
;
 A uniquely fabricated Cu(ii)-metallacycle as a reusable highly sensitive
 dual-channel and practically functional metalloreceptor for Fe3+ and Ca2+
 ions: an inorganic site of cation detection
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3582
_journal_paper_doi               10.1039/C7NJ03294C
_journal_volume                  42
_journal_year                    2018
_chemical_formula_sum            'C10 H14 Cu N2 O7 S2'
_chemical_formula_weight         401.89
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-09-22 deposited with the CCDC.
2018-01-22 downloaded from the CCDC.
;
_cell_angle_alpha                66.533(13)
_cell_angle_beta                 80.57(3)
_cell_angle_gamma                81.58(3)
_cell_formula_units_Z            2
_cell_length_a                   7.2021(13)
_cell_length_b                   9.469(3)
_cell_length_c                   11.699(3)
_cell_measurement_reflns_used    340
_cell_measurement_temperature    277(2)
_cell_measurement_theta_max      28.20
_cell_measurement_theta_min      2.11
_cell_volume                     719.0(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      277(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Rigaku ip'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0867
_diffrn_reflns_av_sigmaI/netI    0.1215
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5282
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.27
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.845
_exptl_absorpt_correction_T_max  0.7190
_exptl_absorpt_correction_T_min  0.5998
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v. 2.03 (Sheldrick, 2008)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.856
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             410
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.001
_refine_diff_density_min         -0.935
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2440
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0627
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1289P)^2^+0.2290P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1744
_refine_ls_wR_factor_ref         0.2029
_reflns_number_gt                2042
_reflns_number_total             2440
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7nj03294c2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7056923--7056926.cif.'
_cod_database_code               7056925