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_7056924
_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_moiety         '4(C6 H11 N3 O3)'
_chemical_formula_sum            'C6 H11 N3 O3'
_chemical_formula_weight         173.18
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-10-05
_audit_creation_method
;
  Olex2 1.1
  (compiled Nov  1 2011 20:42:30, GUI svn.r3906)
;
_audit_update_record
;
2016-09-22 deposited with the CCDC.
2018-01-22 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.442(4)
_cell_length_b                   6.7270(13)
_cell_length_c                   14.467(3)
_cell_measurement_reflns_used    173
_cell_measurement_temperature    277(2)
_cell_measurement_theta_max      28.01
_cell_measurement_theta_min      2.27
_cell_volume                     821.6(5)
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
olex2.refine (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      277(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0676
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5749
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.34
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.113
_exptl_absorpt_correction_T_max  0.464
_exptl_absorpt_correction_T_min  0.329
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v. 2.03 (Sheldrick, 2008)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.821
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       0.002(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.776
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     76
_refine_ls_number_reflns         785
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.776
_refine_ls_R_factor_all          0.1679
_refine_ls_R_factor_gt           0.1516
_refine_ls_shift/su_max          0.157
_refine_ls_shift/su_mean         0.106
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4348
_refine_ls_wR_factor_ref         0.4455
_reflns_number_gt                521
_reflns_number_total             785
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7nj03294c2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7056923--7056926.cif.'
_cod_database_code               7056924