Unexpected reaction patterns enable simultaneous differentiation of H<sub>2</sub>S, H<sub>2</sub>S<sub>n</sub> and biothiols.
Chen, Wenqiang; Fu, Li; Chen, Chunfei; Xiao, Junan; Li, Wenxiu; Zhang, Liangliang; Xiao, Qi; Huang, Chusheng; Sheng, Jiarong; Song, Xiangzhi; Chemical communications (Cambridge, England) 55 (2019) 8130–8133; doi:10.1039/c9cc03054a

data_7125735
_publ_section_title
;
 Unexpected reaction patterns enable simultaneous differentiation of
 H<sub>2</sub>S, H<sub>2</sub>S<sub>n</sub> and biothiols.
;
_journal_issue                   56
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              8130
_journal_page_last               8133
_journal_paper_doi               10.1039/c9cc03054a
_journal_volume                  55
_journal_year                    2019
_chemical_formula_sum            'C17 H15 N3 O2 S'
_chemical_formula_weight         425.38
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc21bb1s
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-12-21 deposited with the CCDC.	2019-06-25 downloaded from the CCDC.
;
_cell_angle_alpha                84.804(4)
_cell_angle_beta                 85.101(4)
_cell_angle_gamma                74.968(3)
_cell_formula_units_Z            4
_cell_length_a                   7.6379(8)
_cell_length_b                   13.8560(15)
_cell_length_c                   15.3484(16)
_cell_measurement_reflns_used    5911
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      2.98
_cell_volume                     1559.1(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_reflns_av_R_equivalents  0.1550
_diffrn_reflns_av_sigmaI/netI    0.1674
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            29551
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    0.221
_exptl_absorpt_correction_T_max  0.9928
_exptl_absorpt_correction_T_min  0.9141
_exptl_crystal_colour            ORANGE
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BAR
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         5911
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.2052
_refine_ls_R_factor_gt           0.0724
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0650P)^2^+0.1266P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1305
_refine_ls_wR_factor_ref         0.1657
_reflns_number_gt                2628
_reflns_number_total             5911
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9cc03054a2.cif
_cod_data_source_block           ja
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

2025-03-30
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C68 H60 N12 O8 S4'
_cod_original_formula_weight         1301.52
_cod_original_formula_units_Z            1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7125735