Gating the electron transfer at a monocopper centre through the supramolecular coordination of water molecules within a protein chamber mimic.
Le Poul, Nicolas; Colasson, Benoit; Thiabaud, Grégory; Dit Fouque, Dany Jeanne; Iacobucci, Claudio; Memboeuf, Antony; Douziech, Bénédicte; Řezáč, Jan; Prangé, Thierry; de la Lande, Aurélien; Reinaud, Olivia; Le Mest, Yves; Chemical science 9 (2018) 8282–8290; doi:10.1039/c8sc03124j

data_1549862
_publ_section_title
;
 Gating the electron transfer at a monocopper centre through the
 supramolecular coordination of water molecules within a protein chamber
 mimic.
;
_journal_issue                   43
_journal_name_full               'Chemical science'
_journal_page_first              8282
_journal_page_last               8290
_journal_paper_doi               10.1039/c8sc03124j
_journal_volume                  9
_journal_year                    2018
_chemical_formula_sum            'C800.5 H916 Cl20.5 Cu8 N43 O114'
_chemical_formula_weight         14198.94
_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_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
;
2014-01-13 deposited with the CCDC.
2018-08-29 downloaded from the CCDC.
;
_cell_angle_alpha                91.509(10)
_cell_angle_beta                 102.049(10)
_cell_angle_gamma                94.109(10)
_cell_formula_units_Z            1
_cell_length_a                   30.0973(10)
_cell_length_b                   30.8663(10)
_cell_length_c                   31.9583(10)
_cell_measurement_reflns_used    10000
_cell_measurement_temperature    100(2)
_cell_volume                     28934(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.895
_diffrn_measured_fraction_theta_max 0.895
_diffrn_measurement_device_type  'ADSC  Quantum 315r'
_diffrn_measurement_method       rotation
_diffrn_radiation_monochromator  Si(111)
_diffrn_radiation_source         synchrotron
_diffrn_radiation_wavelength     0.95400
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0689
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            58209
_diffrn_reflns_theta_full        29.23
_diffrn_reflns_theta_max         29.23
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        0
_diffrn_standards_number         10000
_exptl_absorpt_coefficient_mu    0.527
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.815
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             7512.5
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.230
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.524
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     4561
_refine_ls_number_reflns         58209
_refine_ls_number_restraints     5614
_refine_ls_restrained_S_all      1.495
_refine_ls_R_factor_all          0.1211
_refine_ls_R_factor_gt           0.1153
_refine_ls_shift/su_max          0.765
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3647
_refine_ls_wR_factor_ref         0.3688
_reflns_number_gt                45966
_reflns_number_total             58209
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8sc03124j2.cif
_cod_data_source_block           tmpa-cu-phcn
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. A new data item '_refine_ls_weighting_details' was
created with the value set to
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 1549862.cif.
;
_cod_original_cell_volume        28934.3(16)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1549862