Alteration of selectivity in rhodamine based probes for Fe(iii) and Hg(ii) ion induced dual mode signalling responses.
Bag, Bamaprasad; Biswal, Biswonath; Organic & biomolecular chemistry 10 (2012) 2733–2738; doi:10.1039/c2ob07182g

data_7152288
_publ_section_title
;
 Alteration of selectivity in rhodamine based probes for Fe(iii) and
 Hg(ii) ion induced dual mode signalling responses.
;
_journal_issue                   14
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              2733
_journal_page_last               2738
_journal_paper_doi               10.1039/c2ob07182g
_journal_volume                  10
_journal_year                    2012
_chemical_formula_moiety         'C36 H39 N5 O4'
_chemical_formula_sum            'C36 H39 N5 O4'
_chemical_formula_weight         605.72
_chemical_name_common            p-nitrophenyl-amino-ethylene-amido-rhodamine
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_cell_angle_alpha                74.73(1)
_cell_angle_beta                 78.29(2)
_cell_angle_gamma                83.99(4)
_cell_formula_units_Z            2
_cell_length_a                   9.225(2)
_cell_length_b                   12.144(3)
_cell_length_c                   14.886(4)
_cell_measurement_temperature    296(2)
_cell_volume                     1573.0(7)
_computing_cell_refinement       'Direct Methods (ShelXS)'
_computing_data_collection       'Direct Methods (ShelXS)'
_computing_data_reduction        'Direct Methods (ShelXS)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0233
_diffrn_reflns_av_sigmaI/netI    0.0245
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            26107
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         1.44
_diffrn_standards_decay_%        0.5
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle-shaped
_exptl_crystal_F_000             644
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.022
_refine_diff_density_min         -0.071
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     414
_refine_ls_number_reflns         7814
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0578
_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^)+(0.0873P)^2^+0.4817P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1632
_refine_ls_wR_factor_ref         0.1844
_reflns_number_gt                5517
_reflns_number_total             7814
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ob07182g.txt
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1572.9(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7152288