Understanding hydrogen sulfide storage: probing conditions for sulfide release from hydrodisulfides.
Bailey, T. Spencer; Zakharov, Lev N.; Pluth, Michael D.; Journal of the American Chemical Society 136 (2014) 10573–10576; doi:10.1021/ja505371z

data_4122272
_publ_section_title
;
 Understanding hydrogen sulfide storage: probing conditions for sulfide
 release from hydrodisulfides.
;
_journal_issue                   30
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10573
_journal_page_last               10576
_journal_paper_doi               10.1021/ja505371z
_journal_volume                  136
_journal_year                    2014
_chemical_formula_sum            'C19 H16 S2'
_chemical_formula_weight         308.44
_chemical_name_systematic
; 
 ? 
;
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_atom_sites_solution_hydrogens   difmap
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_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.5037(16)
_cell_length_b                   7.5470(16)
_cell_length_c                   27.474(6)
_cell_measurement_reflns_used    3137
_cell_measurement_temperature    150(2)
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_cell_measurement_theta_min      2.80
_cell_volume                     1555.9(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_limit_k_min       -9
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_diffrn_reflns_limit_l_min       -26
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_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         2.80
_exptl_absorpt_coefficient_mu    0.332
_exptl_absorpt_correction_T_max  0.9868
_exptl_absorpt_correction_T_min  0.9396
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cut-block
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.13
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.14(10)
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_refine_ls_number_reflns         3154
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_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0446
_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^)+(0.0798P)^2^+0.0835P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1138
_refine_ls_wR_factor_ref         0.1179
_reflns_number_gt                2834
_reflns_number_total             3154
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja505371z_si_002.cif
_cod_data_source_block           mo_mplu10_0m_a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/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 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4122272.cif.
;
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               4122272