Distinctive EPR signals provide an understanding of the affinity of bis-(3-hydroxy-4-pyridinonato) copper(ii) complexes for hydrophobic environments.
Rangel, Maria; Leite, Andreia; Silva, André M N; Moniz, Tânia; Nunes, Ana; Amorim, M João; Queirós, Carla; Cunha-Silva, Luís; Gameiro, Paula; Burgess, John; Dalton transactions (Cambridge, England : 2003) 43 (2014) 9722–9731; doi:10.1039/c4dt00642a

data_7030368
_publ_section_title
;
 Distinctive EPR signals provide an understanding of the affinity of
 bis-(3-hydroxy-4-pyridinonato) copper(ii) complexes for hydrophobic
 environments.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9722
_journal_page_last               9731
_journal_paper_doi               10.1039/c4dt00642a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C24 H36 Cu N2 O4'
_chemical_formula_sum            'C24 H36 Cu N2 O4'
_chemical_formula_weight         480.10
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
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_atom_sites_solution_hydrogens   geom
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_atom_sites_solution_secondary   difmap
_audit_creation_date             '17 December 2010'
_audit_creation_method           'SHELXL-97, manual editing plus enCIFer'
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_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
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_cell_length_a                   27.206(5)
_cell_length_b                   27.206(5)
_cell_length_c                   16.478(2)
_cell_measurement_reflns_used    4452
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.35
_cell_measurement_theta_min      2.59
_cell_volume                     10562(3)
_computing_cell_refinement       'APEX2 '
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT+ (Bruker, 1997-2005)'
_computing_molecular_graphics    'SHELXTL '
_computing_publication_material  'SHELXTL '
_computing_structure_refinement  'SHELXTL '
_computing_structure_solution    'SHELXTL (Bruker 2001)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker X8 Kappa CCD APEX II'
_diffrn_measurement_method       'omega/phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16219
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.67
_exptl_absorpt_coefficient_mu    0.962
_exptl_absorpt_correction_T_max  0.9099
_exptl_absorpt_correction_T_min  0.7949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS (Sheldrick, 1997)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4590
_exptl_crystal_size_max          0.25
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_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.640
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_parameters     284
_refine_ls_number_reflns         4040
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0559P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1017
_refine_ls_wR_factor_ref         0.1111
_reflns_number_gt                2782
_reflns_number_total             4040
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c4dt00642a1.cif
_cod_data_source_block           cr0510
_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 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7030368.cif.
;
_cod_original_cell_volume        10563(3)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7030368