A new rhodamine derivative as single optical probe for the recognition of Cu2+and Zn2+ ions
Mishra, Lallan -; Rai, Abhishek; kumari, Niraj; Nair, Rohini; Singh, Kiran; RSC Adv.  (2015) –; doi:10.1039/C4RA13332C

data_7219259
_publ_section_title
;
 A new rhodamine derivative as single optical probe for the recognition of
 Cu2+and Zn2+ ions
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C4RA13332C
_journal_year                    2015
_chemical_formula_sum            'C35 H34 N6 O7'
_chemical_formula_weight         650.68
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-10-10 deposited with the CCDC.
2015-01-09 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 115.738(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.2871(11)
_cell_length_b                   23.5927(19)
_cell_length_c                   23.2585(17)
_cell_measurement_temperature    296(2)
_cell_volume                     6567.7(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_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  0.0795
_diffrn_reflns_av_sigmaI/netI    0.0817
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            101008
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         1.30
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       char
_exptl_crystal_F_000             2736
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.887
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       0.0045(6)
_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   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     866
_refine_ls_number_reflns         13456
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.2306
_refine_ls_R_factor_gt           0.1075
_refine_ls_shift/su_max          0.095
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1583P)^2^+7.2500P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2617
_refine_ls_wR_factor_ref         0.3494
_reflns_number_gt                5788
_reflns_number_total             13456
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra13332c2.cif
_cod_data_source_block           ups1869lmnlrhno_0m
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7219259