Insights into water coordination associated with the Cu(II)/Cu(I) electron transfer at a biomimetic Cu centre.
Porras Gutiérrez, Ana Gabriela; Zeitouny, Joceline; Gomila, Antoine; Douziech, Bénédicte; Cosquer, Nathalie; Conan, Françoise; Reinaud, Olivia; Hapiot, Philippe; Le Mest, Yves; Lagrost, Corinne; Le Poul, Nicolas; Dalton transactions (Cambridge, England : 2003) 43 (2014) 6436–6445; doi:10.1039/c3dt53548g

data_7030022
_publ_section_title
;
 Insights into water coordination associated with the Cu(II)/Cu(I)
 electron transfer at a biomimetic Cu centre.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6436
_journal_page_last               6445
_journal_paper_doi               10.1039/c3dt53548g
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C18 H20 Cu N4 O, 2(C F3 O3 S)'
_chemical_formula_sum            'C20 H20 Cu F6 N4 O7 S2'
_chemical_formula_weight         670.06
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-07-11T12:09:02-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.9351(7)
_cell_length_b                   15.2381(7)
_cell_length_c                   23.2704(10)
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      27.2829
_cell_measurement_theta_min      2.8594
_cell_volume                     5295.9(4)
_computing_cell_refinement
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.13 beta (release 14.11.2003 CrysAlis171 VC++)
        (compiled Nov 14 2003,14:35:41)
;
_computing_data_collection
;
        CrysAlis CCD, Oxford Diffraction Ltd.,
        Version 1.171.13 beta (release 14.11.2003 CrysAlis171 VC++)
        (compiled Nov 14 2003,14:35:41)
;
_computing_data_reduction
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.13 beta (release 14.11.2003 CrysAlis171 VC++)
        (compiled Nov 14 2003,14:35:41)
;
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_computing_publication_material
;
WinGX (Farrugia, 1999)
PLATON (Spek, 1990-2003)
enCIFer (Allen et al., 2004)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR-92 (Altomare et al., 1992)'
_diffrn_ambient_temperature      170(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details
;
crystal-detector distance: 60 mm
  1 omega  -54.00   60.75   0.7500   15.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       25.0000  -79.0000    0.0000    0.0000    0.0000 153

  2 omega  -54.00   60.75   0.7500   15.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       25.0000  -79.0000   90.0000    0.0000    0.0000 153

  3 omega  -54.00   60.75   0.7500   15.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       25.0000  -79.0000  180.0000    0.0000    0.0000 153

  4 omega  -54.00   60.75   0.7500   15.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       25.0000  -79.0000  270.0000    0.0000    0.0000 153
;
_diffrn_measurement_device       'Kappa-geometry diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction XCALIBUR2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0024007221
_diffrn_orient_matrix_UB_12      0.0460642819
_diffrn_orient_matrix_UB_13      -0.0040654077
_diffrn_orient_matrix_UB_21      -0.0370106504
_diffrn_orient_matrix_UB_22      -0.0057016654
_diffrn_orient_matrix_UB_23      -0.0187282406
_diffrn_orient_matrix_UB_31      -0.0296680706
_diffrn_orient_matrix_UB_32      0.0033821844
_diffrn_orient_matrix_UB_33      0.0237077674
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_av_unetI/netI     0.021
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            32177
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.13
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.073
_exptl_absorpt_correction_T_max  0.77736
_exptl_absorpt_correction_T_min  0.69049
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.13 beta (release 14.11.2003 CrysAlis171 VC++)
        (compiled Nov 14 2003,14:35:41)
Analytical numeric absorption correction using a multifaceted crystal
        model based on expressions derived by R.C. Clark & J.S. Reid.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description
;
truncated bipyramid
slopes {112}, truncates {001}
;
_exptl_crystal_F_000             2712
_exptl_crystal_recrystallization_method
;
?
;
_exptl_crystal_size_max          0.29046
_exptl_crystal_size_mid          0.20388
_exptl_crystal_size_min          0.10894
_refine_diff_density_max         1.035
_refine_diff_density_min         -0.44
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         5343
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0739P)^2^+0.2016P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1065
_refine_ls_wR_factor_ref         0.1121
_reflns_number_gt                4350
_reflns_number_total             5343
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3dt53548g2.cif
_cod_data_source_block           nath2c
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_iucr_refine_instruction_details' was replaced with
'_iucr_refine_instructions_details' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_sg_symbol_Hall     -P2ac2ab
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7030022