A Mimic Molecule of Blue Copper Protein Active Site [(-)-Sparteine-N,N'](maleonitriledithiolato-S,S')copper(II)
Young-Jin Kim; Su-Oak Kim; Young-Inn Kim; Sung-Nak Choi; Inorganic Chemistry 40 (2001) 4481–4484; doi:10.1021/ic001396i

data_4320038
_publ_section_title
;
 A Mimic Molecule of Blue Copper Protein Active Site
 [(-)-Sparteine-N,N'](maleonitriledithiolato-S,S')copper(II)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4481
_journal_page_last               4484
_journal_paper_doi               10.1021/ic001396i
_journal_volume                  40
_journal_year                    2001
_chemical_formula_moiety         'C19 H26 Cu N4 S2 '
_chemical_formula_sum            'C19 H26 Cu N4 S2'
_chemical_formula_weight         438.11
_space_group_IT_number           169
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      169
_symmetry_space_group_name_Hall  'P 61'
_symmetry_space_group_name_H-M   'P 61'
_audit_creation_date             2000-08-29
_audit_creation_method           'by teXsan for Windows v1.0'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   8.569(3)
_cell_length_b                   8.569(3)
_cell_length_c                   45.78(2)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    153.2
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     2911.2(19)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan for Windows (MSC, 1997)'
_computing_publication_material  'teXsan for Windows (MSC, 1997)'
_computing_structure_refinement  'teXsan for Windows (MSC, 1997)'
_computing_structure_solution
;
SIR92 (Altomare, et. al. 1993)
;
_diffrn_ambient_temperature      153.2
_diffrn_measurement_device       SMART-1000
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed molybdenem tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.12170
_diffrn_reflns_av_sigmaI/netI    0.125
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       59
_diffrn_reflns_limit_l_min       -60
_diffrn_reflns_number            26754
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.34
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.352
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
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_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.41
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_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.454
_refine_ls_goodness_of_fit_ref   1.930
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     139
_refine_ls_number_reflns         3222
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1374
_refine_ls_R_factor_gt           0.069
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo)]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.1350
_refine_ls_wR_factor_ref         0.127
_reflns_number_gt                3222
_reflns_number_total             6330
_reflns_threshold_expression     I>3.00\s(I)
_cod_data_source_file            ic001396i.cif
_cod_data_source_block           '_s39j'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'hexgonal' was replaced with
'hexagonal' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2911.1(15)
_cod_original_sg_symbol_H-M      'P 61 '
_cod_original_formula_sum        'C19 H26 Cu N4 S2 '
_cod_database_code               4320038