Colorimetric probes designed to provide high sensitivity and single selectivity for CN−in aqueous solution
Zhu, Xin; Lin, Qi; Lou, Jin-Chao; Lu, Tao-Tao; Zhang, You-Ming; Wei, Tai-Bao; New J. Chem. 39 (2015) 7206–; doi:10.1039/C5NJ01158B

data_7054980
_publ_section_title
;
 Colorimetric probes designed to provide high sensitivity and single
 selectivity for CN&#x2212;in aqueous solution
;
_journal_issue                   9
_journal_name_full               'New J. Chem.'
_journal_page_first              7206
_journal_paper_doi               10.1039/C5NJ01158B
_journal_volume                  39
_journal_year                    2015
_chemical_formula_moiety         'C2 H6 O S, C17 H12 N4 O5'
_chemical_formula_sum            'C19 H18 N4 O6 S'
_chemical_formula_weight         430.43
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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_date             2014-12-02
_audit_creation_method
;
Olex2 1.2
(compiled 2014.11.25 svn.r3098 for OlexSys, GUI svn.r4951)
;
_audit_update_record
;
2015-05-05 deposited with the CCDC.
2015-07-02 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 118.252(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.3506(15)
_cell_length_b                   11.4640(5)
_cell_length_c                   13.8015(12)
_cell_measurement_reflns_used    1416
_cell_measurement_temperature    291.89(10)
_cell_measurement_theta_max      23.7980
_cell_measurement_theta_min      3.8110
_cell_volume                     2000.1(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXH-1997 (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      291.89(10)
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega  -20.00   17.20   1.2000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.3571  -99.0000   60.0000 31

  2 omega  -15.00   81.00   1.2000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7946   19.0000  -30.0000 80

  3 omega  -45.00   45.00   1.2000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7946  -38.0000  120.0000 75
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0517713000
_diffrn_orient_matrix_UB_12      0.0108039000
_diffrn_orient_matrix_UB_13      -0.0431359000
_diffrn_orient_matrix_UB_21      -0.0075626000
_diffrn_orient_matrix_UB_22      0.0426362000
_diffrn_orient_matrix_UB_23      0.0328701000
_diffrn_orient_matrix_UB_31      0.0202276000
_diffrn_orient_matrix_UB_32      0.0435302000
_diffrn_orient_matrix_UB_33      -0.0215269000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.0593
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8081
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         3.33
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.207
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77681
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.42
_refine_diff_density_max         0.314
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         3931
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0978
_refine_ls_R_factor_gt           0.0581
_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^)+(0.0623P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1227
_refine_ls_wR_factor_ref         0.1527
_reflns_number_gt                2423
_reflns_number_total             3931
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5nj01158b2.cif
_cod_data_source_block           zhux1130
_cod_depositor_comments          'Adding full bibliography for 7054980.cif.'
_cod_original_cell_volume        2000.1(3)
_cod_database_code               7054980
_reflns_odcompleteness_completeness 99.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N2(H2), C5(H5), C14(H14), C17(H17), C4(H4), C1(H1), C7(H7), C2(H2A), C13(H13),
  C16(H16), C9(H9), C10(H10)
2.b Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C)
;
_olex2_submission_special_instructions 'No special instructions were received'