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_7009472
_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         '[C15 H16 N3 O2 Cu] Cl O4'
_chemical_formula_sum            'C15 H16 Cl Cu N3 O6'
_chemical_formula_weight         433.30
_chemical_name_systematic
; 
[N-(2-{pyrid-2-ylmethylamino}ethyl)-2,5-dihydroxybenzaldimino]copper(II) 
perchlorate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.000
_cell_angle_beta                 99.56(1)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   7.683(1)
_cell_length_b                   11.404(1)
_cell_length_c                   19.242(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    180(2)
_cell_volume                     1662.5(3)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'Stoe STADI4 '
_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  0.0764
_diffrn_reflns_av_sigmaI/netI    0.0484
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11232
_diffrn_reflns_theta_full        24.92
_diffrn_reflns_theta_max         24.92
_diffrn_reflns_theta_min         3.54
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.514
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.731
_exptl_crystal_description       block
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.544
_refine_diff_density_min         -0.901
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     288
_refine_ls_number_reflns         2891
_refine_ls_number_restraints     128
_refine_ls_restrained_S_all      1.185
_refine_ls_R_factor_all          0.0871
_refine_ls_R_factor_gt           0.0635
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0342P)^2^+5.0480P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1344
_refine_ls_wR_factor_ref         0.1452
_reflns_number_observed          2216
_reflns_number_total             2891
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b001320j.txt
_cod_data_source_block           mh9803a/PL2
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7009472