Dicopper(II) Complexes of H-BPMP-Type Ligands: pH-Induced Changes of Redox, Spectroscopic (19F NMR Studies of Fluorinated Complexes), Structural Properties, and Catecholase Activities
C. Belle; C. Beguin; I. Gautier-Luneau; S. Hamman; C. Philouze; J. L. Pierre; F. Thomas; S. Torelli; E. Saint-Aman; M. Bonin; Inorganic Chemistry 41 (2002) 479–491; doi:10.1021/ic010534g

data_4317478
_publ_contact_author_address
;
Laboratoire de Chimie Biomim\'etique 
(LEDSS, UMR CNRS 5616)
Universit\'e J. Fourier, BP 53, 38041 Grenoble Cedex 9 - France
;
_publ_contact_author_email       ' Catherine.Belle@ujf-grenoble.fr '
_publ_contact_author_name        ' Catherine BELLE '
_publ_section_title
;
 Dicopper(II) Complexes of H-BPMP-Type Ligands: pH-Induced Changes of
 Redox, Spectroscopic (19F NMR Studies of Fluorinated Complexes),
 Structural Properties, and Catecholase Activities
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              479
_journal_page_last               491
_journal_paper_doi               10.1021/ic010534g
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C32 H31 Cl2 Cu2 F N6 O10'
_chemical_formula_weight         876.63
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             2001-02-16
_audit_creation_method           'by teXsan v1.8'
_cell_angle_alpha                90
_cell_angle_beta                 105.00(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.641(4)
_cell_length_b                   22.08(1)
_cell_length_c                   14.161(3)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     3516(2)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan (MSC, 1992-1997)'
_computing_publication_material  'teXsan (MSC, 1992-1997)'
_computing_structure_refinement  'teXsan (MSC, 1992-1997)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  CAD-4
_diffrn_orient_matrix_UB_11      -0.03491
_diffrn_orient_matrix_UB_12      0.00463
_diffrn_orient_matrix_UB_13      -0.07196
_diffrn_orient_matrix_UB_21      -0.07684
_diffrn_orient_matrix_UB_22      -0.01724
_diffrn_orient_matrix_UB_23      0.00680
_diffrn_orient_matrix_UB_31      0.02801
_diffrn_orient_matrix_UB_32      -0.04162
_diffrn_orient_matrix_UB_33      -0.01092
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.03483
_diffrn_reflns_av_sigmaI/netI    0.070
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12699
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        -13.30
_diffrn_standards_interval_count 0
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.433
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            olive-green
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_density_meas      ?
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1784.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.34
_refine_diff_density_min         -0.65
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.887
_refine_ls_goodness_of_fit_ref   1.887
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     478
_refine_ls_number_reflns         2984
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0595
_refine_ls_shift/su_max          0.0940
_refine_ls_shift/su_mean         0.0030
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00031|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0657
_refine_ls_wR_factor_ref         0.0657
_reflns_number_gt                2984
_reflns_number_total             9786
_reflns_threshold_expression     I>1.00\s(I)
_cod_data_source_file            ic010534g_2.cif
_cod_data_source_block           '[Cu2(LF)(_OH)]2+'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_original_formula_sum        'C32 H31 N6 O10 F Cl2 Cu2 '
_cod_database_code               4317478