Selective mercury ion recognition using a methyl red (MR) based silatrane sensor
Singh, Gurjaspreet; Girdhar, Shally; Singh, Akshpreet; Saroa, Amandeep; Lakhi, Jaspreet Singh; Khullar, Sadhika; Mandal, Sanjay K.; New Journal of Chemistry 42 (2018) 6315–; doi:10.1039/C8NJ00728D

data_7057171
_publ_section_title
;
 Selective mercury ion recognition using a methyl red (MR) based silatrane
 sensor
;
_journal_issue                   8
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              6315
_journal_paper_doi               10.1039/C8NJ00728D
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'C27 H39 N5 O4 Si'
_chemical_formula_sum            'C27 H39 N5 O4 Si'
_chemical_formula_weight         525.72
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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_update_record
;
2016-09-25 deposited with the CCDC.
2018-03-14 downloaded from the CCDC.
;
_cell_angle_alpha                77.854(6)
_cell_angle_beta                 86.226(6)
_cell_angle_gamma                86.282(6)
_cell_formula_units_Z            2
_cell_length_a                   8.995(4)
_cell_length_b                   10.477(5)
_cell_length_c                   12.640(6)
_cell_measurement_reflns_used    2686
_cell_measurement_temperature    296.(2)
_cell_measurement_theta_max      23.3909
_cell_measurement_theta_min      2.2722
_cell_volume                     1160.4(9)
_computing_cell_refinement       'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_data_collection       'APEX2 (Bruker)'
_computing_data_reduction        'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_molecular_graphics    'SHELXTL (Bruker AXS)'
_computing_publication_material  'SHELXTL (Bruker AXS)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker Kappa APEX II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_sigmaI/netI    0.0660
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12487
_diffrn_reflns_theta_full        25.21
_diffrn_reflns_theta_max         25.21
_diffrn_reflns_theta_min         1.65
_diffrn_source                   'sealed tube'
_diffrn_source_type              'fine focus'
_exptl_absorpt_coefficient_mu    0.150
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6149
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.503
_refine_diff_density_min         -0.414
_refine_ls_extinction_coef       0.0068(18)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4156
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.1298
_refine_ls_R_factor_gt           0.0716
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0595P)^2^+1.3469P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1612
_refine_ls_wR_factor_ref         0.1888
_reflns_number_gt                2435
_reflns_number_total             4156
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8nj00728d2.cif
_cod_data_source_block           2
_cod_depositor_comments          'Adding full bibliography for 7057171.cif.'
_cod_original_cell_volume        1160.4(10)
_cod_database_code               7057171