N2O reduction at a dissymmetric {Cu2S}-containing mixed-valent center
Esmieu, Charlène; Orio, Maylis; Torelli, Stéphane; Le Pape, Laurent; Pécaut, Jacques; Lebrun, Colette; Ménage, Stéphane; Chem. Sci. 5 (2014) 4774–; doi:10.1039/C4SC01487A

data_1517287
_publ_section_title
;
 N2O reduction at a dissymmetric {Cu2S}-containing mixed-valent center
;
_journal_issue                   12
_journal_name_full               'Chem. Sci.'
_journal_page_first              4774
_journal_paper_doi               10.1039/C4SC01487A
_journal_volume                  5
_journal_year                    2014
_chemical_formula_sum            'C18 H18 Cl4 S2'
_chemical_formula_weight         440.24
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.956(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.8843(16)
_cell_length_b                   7.6695(4)
_cell_length_c                   16.974(2)
_cell_measurement_reflns_used    3027
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.4257
_cell_measurement_theta_min      3.4747
_cell_volume                     1976.3(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 15.9653
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_details
;
  1 omega -100.00   -5.50   1.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -27.4364  -37.0000 -180.0000 63

  2 omega  -27.00   28.50   1.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -27.4364   57.0000    0.0000 37

  3 omega  -48.00  -18.00   1.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -27.4364  -74.0000   29.0000 20

  4 omega  -53.00    7.00   1.5000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -27.4364   37.0000 -150.0000 40

;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_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  0.0277
_diffrn_reflns_av_sigmaI/netI    0.0445
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            9370
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         3.49
_exptl_absorpt_coefficient_mu    0.808
_exptl_absorpt_correction_T_max  0.8167
_exptl_absorpt_correction_T_min  0.5099
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
'Wed Jul 04 08:47:01 2012' 
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.96
_exptl_crystal_size_mid          0.80
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.547
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4674
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0429
_refine_ls_shift/su_max          0.056
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0353P)^2^+1.5994P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0924
_refine_ls_wR_factor_ref         0.1012
_reflns_number_gt                3746
_reflns_number_total             4674
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4sc01487a2.cif
_cod_data_source_block           ec88
_cod_depositor_comments
'Adding full bibliography for 1517286--1517289.cif.'
_cod_original_cell_volume        1976.4(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1517287