Simple and efficient rhodamine-derived VO2+ and Cu2±responsive colorimetric and reversible fluorescent chemosensors toward the design of multifunctional materials
Jiang, Daoyong; Xue, Xingying; Zhang, Guoning; Wang, Yucheng; Zhang, Han; Feng, Chao; Wang, Zhifei; Zhao, Hong; Journal of Materials Chemistry C 7 (2019) 3576–; doi:10.1039/C8TC06296J

data_7237608
_publ_section_title
;
 Simple and efficient rhodamine-derived VO2+ and Cu2+-responsive
 colorimetric and reversible fluorescent chemosensors toward the design of
 multifunctional materials
;
_journal_issue                   12
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              3576
_journal_paper_doi               10.1039/C8TC06296J
_journal_volume                  7
_journal_year                    2019
_chemical_formula_sum            'C35 H34 Br2 N4 O3'
_chemical_formula_weight         718.48
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-01-15 deposited with the CCDC.	2019-02-24 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                   11.757(2)
_cell_length_b                   12.113(2)
_cell_length_c                   22.483(5)
_cell_measurement_temperature    293(2)
_cell_volume                     3201.9(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0728
_diffrn_reflns_av_sigmaI/netI    0.0796
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18350
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    2.573
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1464
_refine_diff_density_max         1.182
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.026(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         5644
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0955
_refine_ls_R_factor_gt           0.0628
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0482P)^2^+3.7273P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1256
_refine_ls_wR_factor_ref         0.1408
_reflns_number_gt                3960
_reflns_number_total             5644
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8tc06296j2.cif
_cod_data_source_block           j1
_cod_original_cell_volume        3202.1(11)
_cod_database_code               7237608