Bovine serum albumin-cobalt(ii) Schiff base complex hybrid: an efficient artificial metalloenzyme for enantioselective sulfoxidation using hydrogen peroxide.
Tang, Jie; Huang, Fuping; Wei, Yi; Bian, Hedong; Zhang, Wei; Liang, Hong; Dalton transactions (Cambridge, England : 2003) 45 (2016) 8061–8072; doi:10.1039/c5dt04507j

data_7038891
_publ_section_title
;
 Bovine serum albumin-cobalt(ii) Schiff base complex hybrid: an efficient
 artificial metalloenzyme for enantioselective sulfoxidation using
 hydrogen peroxide.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8061
_journal_page_last               8072
_journal_paper_doi               10.1039/c5dt04507j
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C40 H44 Cl2 Co3 N4 O4'
_chemical_formula_sum            'C40 H44 Cl2 Co3 N4 O4'
_chemical_formula_weight         892.48
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
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;
  Olex2 1.2-ac2
  (compiled 2012.03.06 svn.r2239, GUI svn.r4109)
;
_audit_update_record
;
2015-11-16 deposited with the CCDC.
2016-03-28 downloaded from the CCDC.
;
_cell_angle_alpha                75.049(4)
_cell_angle_beta                 78.964(4)
_cell_angle_gamma                68.160(4)
_cell_formula_units_Z            1
_cell_length_a                   8.327(2)
_cell_length_b                   9.764(3)
_cell_length_c                   13.148(4)
_cell_measurement_reflns_used    4439
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      26.35
_cell_measurement_theta_min      2.30
_cell_volume                     953.2(5)
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
'A short history of SHELX (Sheldrick, 2007)/Bruker'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10974
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_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.61
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           30.0
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_diffrn_source_voltage           50.0
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_exptl_absorpt_coefficient_mu    1.477
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_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             459
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
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_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         3881
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0277
_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^)+(0.0512P)^2^+0.0255P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0821
_refine_ls_wR_factor_ref         0.0863
_reflns_number_gt                3277
_reflns_number_total             3881
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt04507j2.cif
_cod_data_source_block           aaa
_cod_depositor_comments          'Adding full bibliography for 7038891.cif.'
_cod_original_cell_volume        953.2(4)
_cod_database_code               7038891
_olex2_submission_special_instructions 'No special instructions were received'