Dual mode signaling responses of a rhodamine based probe and its immobilization onto a silica gel surface for specific mercury ion detection.
Pal, Ajoy; Bag, Bamaprasad; Dalton transactions (Cambridge, England : 2003) 44 (2015) 15304–15315; doi:10.1039/c5dt01334h

data_7035394
_publ_section_title
;
 Dual mode signaling responses of a rhodamine based probe and its
 immobilization onto a silica gel surface for specific mercury ion
 detection.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15304
_journal_page_last               15315
_journal_paper_doi               10.1039/c5dt01334h
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C36 H42 N6 O2'
_chemical_formula_sum            'C36 H42 N6 O2'
_chemical_formula_weight         590.76
_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
_audit_update_record
;
2011-11-25 deposited with the CCDC.
2015-06-10 downloaded from the CCDC.
;
_cell_angle_alpha                67.77(1)
_cell_angle_beta                 89.19(1)
_cell_angle_gamma                86.47(2)
_cell_formula_units_Z            2
_cell_length_a                   11.303(1)
_cell_length_b                   11.742(1)
_cell_length_c                   12.966(1)
_cell_measurement_temperature    296(2)
_cell_volume                     1589.8(3)
_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 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0298
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17979
_diffrn_reflns_theta_full        24.79
_diffrn_reflns_theta_max         24.79
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.192
_refine_diff_density_min         -0.096
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       0.012(3)
_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   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         5401
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0910
_refine_ls_R_factor_gt           0.0633
_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^)+(0.1175P)^2^+0.6836P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1828
_refine_ls_wR_factor_ref         0.2125
_reflns_number_gt                3753
_reflns_number_total             5401
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt01334h2.cif
_cod_data_source_block           Bag-10
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7035394.cif.
;
_cod_original_cell_volume        1589.97(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7035394