Macrocycle-assisted synthesis of non-stoichiometric silver(I) halide electrocatalysts for efficient chlorine evolution reaction
Zhang, Qiong-You; He, Xin; Zhao, Liang; Chem. Sci.  (2017) –; doi:10.1039/C7SC00575J

data_1546288
_publ_section_title
;
 Macrocycle-assisted synthesis of non-stoichiometric silver(I) halide
 electrocatalysts for efficient chlorine evolution reaction
;
_journal_name_full               'Chem. Sci.'
_journal_paper_doi               10.1039/C7SC00575J
_journal_year                    2017
_chemical_formula_sum            'C46 H52 Ag5 Br F12 N14 O17 S4'
_chemical_formula_weight         2048.52
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_creation_method           SHELXL-97
_audit_update_record
;
2017-01-13 deposited with the CCDC.
2017-06-09 downloaded from the CCDC.
;
_cell_angle_alpha                91.21(3)
_cell_angle_beta                 102.96(3)
_cell_angle_gamma                90.15(3)
_cell_formula_units_Z            2
_cell_length_a                   10.277(2)
_cell_length_b                   17.015(3)
_cell_length_c                   19.143(4)
_cell_measurement_reflns_used    14395
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.8439
_cell_measurement_theta_min      1.0918
_cell_volume                     3261.3(12)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics
;
 Mercury: visualization and analysis of crystal structures, C. F. Macrae,
 P. R. Edgington, P. McCabe, E. Pidcock, G. P. Shields, R. Taylor,
 M. Towler and J. van de Streek, J. Appl. Cryst., 39, 453-457, 2006.
;
_computing_publication_material  'SHELX-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELX-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELX-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'MM007HF + CCD (Saturn724+)'
_diffrn_measurement_method       '\w scans at fixed \c = 45\%'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_sigmaI/netI    0.0496
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            29481
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    2.326
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7656
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.086
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2008
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.741
_refine_diff_density_min         -1.514
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     957
_refine_ls_number_reflns         14837
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0442
_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^)+(0.0424P)^2^+7.1367P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1045
_refine_ls_wR_factor_ref         0.1083
_reflns_number_gt                13437
_reflns_number_total             14837
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7sc00575j2.cif
_cod_data_source_block           Complex2-Ag3Br
_cod_original_cell_volume        3261.4(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1546288