Selective colorimetric detection of Cu2+ by lanthanide based hybrid complexes associated with a single crystal growth mediated transformation
Soumyabrata Roy; Oinam Bijeta Chanu; Sumanta Sarkar; Sebastian C. Peter; Journal of Materials Chemistry C 4 (2016) 6256–6269; doi:10.1039/C6TC00785F

data_7234879
_publ_section_title
;
 Selective colorimetric detection of Cu2+ by lanthanide based hybrid
 complexes associated with a single crystal growth mediated transformation
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              6256
_journal_page_last               6269
_journal_paper_doi               10.1039/C6TC00785F
_journal_volume                  4
_journal_year                    2016
_chemical_formula_moiety         'C28 H24 Cu2 N4 O20, 4(H2 O)'
_chemical_formula_sum            'C28 H32 Cu2 N4 O24'
_chemical_formula_weight         935.65
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 101.285(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.3672(15)
_cell_length_b                   7.1242(6)
_cell_length_c                   14.5591(13)
_cell_measurement_reflns_used    3011
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.9
_cell_volume                     1766.5(3)
_computing_cell_refinement       'APEX2 (Bruker, 2012)'
_computing_data_collection       'APEX2 (Bruker, 2012)'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics
'DIAMOND ( Brandenburg, K., 1999), Mercury (Macrae, C. F., 2006)'
_computing_publication_material
'PLATON (Spek, A. L., 2009), WinGX (Farrugia, L. J., 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT ( Sheldrick, G. M., 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0681
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3011
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         2.853
_exptl_absorpt_coefficient_mu    1.309
_exptl_absorpt_correction_T_max  0.745372
_exptl_absorpt_correction_T_min  0.574358
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS-Bruker 2012/1'
_exptl_crystal_colour            'Light Blue'
_exptl_crystal_density_diffrn    1.759
_exptl_crystal_description       'Needle shaped'
_exptl_crystal_F_000             956
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.511
_refine_diff_density_min         -0.709
_refine_diff_density_rms         0.144
_refine_ls_extinction_coef       0.0039(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     288
_refine_ls_number_reflns         3011
_refine_ls_number_restraints     277
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1013
_refine_ls_R_factor_gt           0.0623
_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^)+(0.0729P)^2^+15.6912P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1544
_refine_ls_wR_factor_ref         0.1795
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2200
_reflns_number_total             3011
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            J-Mater-Chem-C-2016-4-6256.cif
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7234879
_shelx_estimated_absorpt_t_min   0.838
_shelx_estimated_absorpt_t_max   0.950
_shelx_res_checksum              5534