Model studies of the Cu(B) site of cytochrome c oxidase utilizing a Zn(II) complex containing an imidazole-phenol cross-linked ligand.
Pesavento, Russell P.; Pratt, Derek A.; Jeffers, Jerry; van der Donk, Wilfred A.; Dalton transactions (Cambridge, England : 2003)  (2006) 3326–3337; doi:10.1039/b516090a

data_7006981
_publ_section_title
;
 Model studies of the Cu(B) site of cytochrome c oxidase utilizing a
 Zn(II) complex containing an imidazole-phenol cross-linked ligand.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3326
_journal_page_last               3337
_journal_paper_doi               10.1039/b516090a
_journal_year                    2006
_chemical_formula_moiety         '2(C25 H31 N5 O), C H4 O2, 2(C H4 O), 8(Br)'
_chemical_formula_sum            'C53 H74 Br8 N10 O6'
_chemical_formula_weight         1586.50
_chemical_name_common            BPAIP.4HBr
_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                 97.751(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.088(7)
_cell_length_b                   7.523(4)
_cell_length_c                   34.712(17)
_cell_measurement_reflns_used    866
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      21.36
_cell_measurement_theta_min      2.77
_cell_volume                     3645(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2790
_diffrn_reflns_av_sigmaI/netI    0.1992
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            34095
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.77
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    4.446
_exptl_absorpt_correction_T_max  0.8811
_exptl_absorpt_correction_T_min  0.3603
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   Face-Indexed
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platy
_exptl_crystal_F_000             1580
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.240
_refine_diff_density_min         -0.987
_refine_diff_density_rms         0.192
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         6388
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      0.962
_refine_ls_R_factor_all          0.1896
_refine_ls_R_factor_gt           0.0866
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1054P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1898
_refine_ls_wR_factor_ref         0.2255
_reflns_number_gt                3006
_reflns_number_total             6388
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b516090a.txt
_cod_data_source_block           f80tface
_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.

'_geom_hbond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (8 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_Hall     -P2yn
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7006981