Structural Model for the Cu BSite of Dopamine β-Hydroxylase: Crystal Structure of a Copper(II) Complex Showing N3OS Coordination with an Axial Sulfur Ligation
Bidyut K. Santra; Pattubala A. N. Reddy; Munirathinam Nethaji; Akhil R. Chakravarty; Inorganic Chemistry 41 (2002) 1328–1332; doi:10.1021/ic010926n

data_4317628
_publ_section_title
;
 Structural Model for the Cu BSite of Dopamine \b-Hydroxylase: Crystal
 Structure of a Copper(II) Complex Showing N3OS Coordination with an Axial
 Sulfur Ligation
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1328
_journal_page_last               1332
_journal_paper_doi               10.1021/ic010926n
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C24.5 H22 Cl Cu N3 O5.5 S'
_chemical_formula_weight         577.50
_chemical_name_systematic
;
[N-(2-(methylthio))salicylaldiminato](2,2'-bipyridyl)copper(II) 
perchlorate hemi-methanol solvate
;
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.83(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.114(2)
_cell_length_b                   10.877(2)
_cell_length_c                   22.720(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.93
_cell_measurement_theta_min      7.44
_cell_volume                     2446.3(11)
_computing_cell_refinement       'CAD4 package '
_computing_data_collection       'CAD4 package '
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995) '
_computing_molecular_graphics    'Ortep-3 '
_computing_publication_material
'Wingx publication routines (Farrugia, 1999) '
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997) '
_computing_structure_solution    'XCAD4 (Harms & Wocadlo, 1995) '
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       'omega scan'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0255
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4259
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.83
_diffrn_standards_decay_%        <10%
_diffrn_standards_interval_count 400
_diffrn_standards_interval_time  '3600 scans exposure time'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.132
_exptl_absorpt_correction_T_max  0.7728
_exptl_absorpt_correction_T_min  0.6860
_exptl_absorpt_correction_type   difabs
_exptl_absorpt_process_details   difabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.501
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       0.0001(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         4259
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0326
_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^)+(0.0501P)^2^+1.4555P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0904
_refine_ls_wR_factor_ref         0.0955
_reflns_number_gt                3430
_reflns_number_total             4259
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010926n.cif
_cod_data_source_block           arc
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        2446.2(12)
_cod_original_formula_sum        'C24.50 H22 Cl Cu N3 O5.50 S'
_cod_database_code               4317628