Doubly phenoxo-hydroxo-bridged dicopper(ii) complexes: individual contributions of the bridges to antiferromagnetic coupling based on two related biomimetic models for catechol oxidases.
Rey, Nicolás A; Neves, Ademir; Bortoluzzi, Adailton J.; Haase, Wolfgang; Tomkowicz, Zbigniew; Dalton transactions (Cambridge, England : 2003) 41 (2012) 7196–7200; doi:10.1039/c2dt30419h

data_7019464
_publ_section_title
;
 Doubly phenoxo-hydroxo-bridged dicopper(ii) complexes: individual
 contributions of the bridges to antiferromagnetic coupling based on two
 related biomimetic models for catechol oxidases.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7196
_journal_page_last               7200
_journal_paper_doi               10.1039/c2dt30419h
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C27 H34 Cu2 N6 O2, 2(Cl O4)'
_chemical_formula_sum            'C27 H34 Cl2 Cu2 N6 O10'
_chemical_formula_weight         800.58
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.561(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.607(1)
_cell_length_b                   11.022(2)
_cell_length_c                   17.330(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.47
_cell_measurement_theta_min      6.88
_cell_volume                     3170.9(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_sigmaI/netI    0.0668
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            5829
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         1.68
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.576
_exptl_absorpt_correction_T_max  0.8214
_exptl_absorpt_correction_T_min  0.5063
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular plate'
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.805
_refine_diff_density_min         -0.664
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         5633
_refine_ls_number_restraints     177
_refine_ls_restrained_S_all      1.154
_refine_ls_R_factor_all          0.1118
_refine_ls_R_factor_gt           0.0508
_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^)+(0.0452P)^2^+12.3531P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1268
_refine_ls_wR_factor_ref         0.1449
_reflns_number_gt                3680
_reflns_number_total             5633
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30419h.txt
_cod_data_source_block           complex(2)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7019464