Redox-configurable ambidextrous catalysis: structural and mechanistic insight
Mortezaei, Shahab; Catarineu, Noelle R.; Duan, Xueyou; Hu, Chunhua; Canary, James W.; Chem. Sci. 6 (2015) 5904–; doi:10.1039/C5SC02144H

data_1529077
_publ_section_title
;
 Redox-configurable ambidextrous catalysis: structural and mechanistic
 insight
;
_journal_issue                   10
_journal_name_full               'Chem. Sci.'
_journal_page_first              5904
_journal_paper_doi               10.1039/C5SC02144H
_journal_volume                  6
_journal_year                    2015
_chemical_absolute_configuration rmad
_chemical_formula_moiety
'C110 H84 Cu2 F24 N14 O6 S2, 2(Cl O4), 1.65(C2 H3 N)'
_chemical_formula_sum            'C113.3 H88.95 Cl2 Cu2 F24 N15.65 O14 S2'
_chemical_formula_weight         2611.73
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           154
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 32 2"'
_symmetry_space_group_name_H-M   'P 32 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-06-08 deposited with the CCDC.
2015-07-13 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   29.930(6)
_cell_length_b                   29.930(6)
_cell_length_c                   28.878(6)
_cell_measurement_reflns_used    9233
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.69
_cell_measurement_theta_min      2.20
_cell_volume                     22403(8)
_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      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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  0.0863
_diffrn_reflns_av_sigmaI/netI    0.0593
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            163141
_diffrn_reflns_theta_full        23.00
_diffrn_reflns_theta_max         23.00
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    0.432
_exptl_absorpt_correction_T_max  0.8813
_exptl_absorpt_correction_T_min  0.8129
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7981.8
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.30
_platon_squeeze_details
; 
R factors fro the data before running PLATON/SQUEEZE:
_refine_ls_R_factor_all           0.1437 
_refine_ls_R_factor_gt            0.1047 
_refine_ls_wR_factor_ref          0.3180 
_refine_ls_wR_factor_gt           0.2818 
;
_refine_diff_density_max         0.661
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.086
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1393
_refine_ls_number_reflns         20779
_refine_ls_number_restraints     305
_refine_ls_restrained_S_all      6.121
_refine_ls_R_factor_all          0.0974
_refine_ls_R_factor_gt           0.0782
_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^)+(0.1611P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2086
_refine_ls_wR_factor_ref         0.2228
_reflns_number_gt                15401
_reflns_number_total             20779
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5sc02144h2.cif
_cod_data_source_block           13jca3h-sr
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 1529077.cif.
;
_cod_original_formula_sum        'C113.30 H88.95 Cl2 Cu2 F24 N15.65 O14 S2'
_cod_database_code               1529077