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_4317480
_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            'C35 H40 Cl3 Cu2 F N6 O16'
_chemical_formula_weight         1053.18
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_audit_creation_date             2001-04-19
_audit_creation_method           'by teXsan v1.8'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.569(6)
_cell_length_b                   18.423(9)
_cell_length_c                   18.919(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    273.2
_cell_measurement_theta_max      11.52
_cell_measurement_theta_min      9.6
_cell_volume                     4381(4)
_computing_cell_refinement       'ENRAF-NONIUS CAD4'
_computing_data_collection       'ENRAF-NONIUS CAD4'
_computing_data_reduction        'teXsan (MSC, 1992-1997)'
_computing_publication_material  'teXsan (MSC, 1992-1997)'
_computing_structure_refinement  'teXsan (MSC, 1992-1997)'
_computing_structure_solution    'teXsan (MSC, 1992-1997)'
_diffrn_ambient_temperature      273.2
_diffrn_measurement_device_type  CAD-4
_diffrn_measurement_method       omega
_diffrn_orient_matrix_UB_11      0.04354
_diffrn_orient_matrix_UB_12      0.04501
_diffrn_orient_matrix_UB_13      -0.00621
_diffrn_orient_matrix_UB_21      0.01147
_diffrn_orient_matrix_UB_22      0.00244
_diffrn_orient_matrix_UB_23      0.05225
_diffrn_orient_matrix_UB_31      0.06560
_diffrn_orient_matrix_UB_32      -0.03024
_diffrn_orient_matrix_UB_33      -0.00505
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_sigmaI/netI    0.090
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
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_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7009
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         29.96
_diffrn_reflns_theta_min         2.15
_diffrn_standards_decay_%        6.16
_diffrn_standards_interval_count 7200
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.233
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'deep blue'
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_density_meas      ?
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_refine_diff_density_max         0.66
_refine_diff_density_min         -0.75
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.971
_refine_ls_goodness_of_fit_ref   1.971
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
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_refine_ls_number_reflns         3660
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_refine_ls_R_factor_gt           0.0636
_refine_ls_shift/su_max          0.0940
_refine_ls_shift/su_mean         0.0050
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00006|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0391
_refine_ls_wR_factor_ref         0.0391
_reflns_number_gt                3660
_reflns_number_total             7009
_reflns_threshold_expression     I>1.00\s(I)
_cod_data_source_file            ic010534g_4.cif
_cod_data_source_block           '[Cu2(LF)(H2O)2]3+'
_cod_depositor_comments
;
 Changing the values of the '_atom_site_label' and related data items
 (e. g. '_atom_site_aniso_label') to match each other in order to relate
 data from different loops.

 Antanas Vaitkus,
 2017-03-03

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 

The following automatic conversions were performed:
data name '_geom_bond_atom_site_label_D' replaced with
'_geom_hbond_atom_site_label_D' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_bond_atom_site_label_H' replaced with
'_geom_hbond_atom_site_label_H' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_contact_atom_site_label_a' replaced with
'_geom_hbond_atom_site_label_A' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_bond_distance_DH' replaced with '_geom_hbond_distance_DH'
as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_contact_distance_HA' replaced with
'_geom_hbond_distance_HA' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_contact_distance_DA' replaced with
'_geom_hbond_distance_DA' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_angle_DHA' replaced with '_geom_hbond_angle_DHA' as
specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_contact_site_symmetry_A' replaced with
'_geom_hbond_site_symmetry_A' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 5005 2017-03-03 11:38:54Z antanas 
;
_cod_original_cell_volume        4381(3)
_cod_original_formula_sum        'C35 H40 Cl3 Cu2 F N6 O16 '
_cod_database_code               4317480