Copper(II) complexes of hydroquinone-containing Schiff bases. Towards a structural model for copper amine oxidases
Li, Peiyi; Solanki, Nayan K.; Ehrenberg, Helmut; Feeder, Neil; Davies, John E.; Rawson, Jeremy M.; Halcrow, Malcolm A.; Journal of the Chemical Society, Dalton Transactions  (2000) 1559–; doi:10.1039/b001320j

data_7009471
_publ_section_title
;
 Copper(II) complexes of hydroquinone-containing Schiff bases. Towards
 a structural model for copper amine oxidases
;
_journal_issue                   10
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1559
_journal_paper_doi               10.1039/b001320j
_journal_year                    2000
_chemical_formula_moiety         '[C28 H26 N4 O4 Cu2][B F4]2 C H3 N O2'
_chemical_formula_sum            'C29 H29 B2 Cu2 F8 N5 O6'
_chemical_formula_weight         844.27
_chemical_name_systematic
; 
Bis(2-[2-{2',5'-dihydroxybenzaldimino}ethyl]pyridine)dicopper(II) 
ditetrafluoroborate nitromethane solvate 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                106.74(2)
_cell_angle_beta                 75.19(3)
_cell_angle_gamma                71.34(2)
_cell_formula_units_Z            2
_cell_length_a                   14.605(4)
_cell_length_b                   12.551(3)
_cell_length_c                   11.021(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    150(2)
_cell_volume                     1692.9(10)
_computing_cell_refinement       'Rigaku control software'
_computing_data_collection       'Rigaku control software'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1995)'
_computing_molecular_graphics    'Siemens SHELXTL (Sheldrick, 1987)'
_computing_publication_material  'Siemens SHELXTL (Sheldrick, 1987)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'Rigaku AFC7R'
_diffrn_measurement_method       'omega/2theta scans '
_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  0.0504
_diffrn_reflns_av_sigmaI/netI    0.0908
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4617
_diffrn_reflns_theta_full        22.49
_diffrn_reflns_theta_max         22.49
_diffrn_reflns_theta_min         2.69
_diffrn_standards_decay_%        0.7%
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.350
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.868
_exptl_absorpt_correction_type   'semi-empirical (2 psi scans)'
_exptl_crystal_colour            'v dark brown'
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_description       block
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.066
_refine_diff_density_min         -0.772
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         4394
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.1087
_refine_ls_R_factor_gt           0.0666
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0857P)^2^+5.9119P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1577
_refine_ls_wR_factor_ref         0.1825
_reflns_number_observed          2968
_reflns_number_total             4407
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b001320j.txt
_cod_data_source_block           mh9601
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1692.9(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7009471