A series of Ni(II)-flavonolate complexes as structural and functional ES (enzyme-substrate) models of the Ni(II)-containing quercetin 2,3-dioxygenase.
Sun, Ying-Ji; Huang, Qian-Qian; Zhang, Jian-Jun; Dalton transactions (Cambridge, England : 2003) 43 (2014) 6480–6489; doi:10.1039/c3dt53349b

data_7030011
_publ_section_title
;
 A series of Ni(II)-flavonolate complexes as structural and functional ES
 (enzyme-substrate) models of the Ni(II)-containing quercetin
 2,3-dioxygenase.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6480
_journal_page_last               6489
_journal_paper_doi               10.1039/c3dt53349b
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C36 H31 N3 Ni O7'
_chemical_formula_weight         676.35
_chemical_name_systematic
; 
 ? 
;
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_cell_measurement_theta_min      2.40
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_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
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_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      296(2)
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_diffrn_measurement_device_type  'Bruker APEX-II CCD'
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_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_limit_h_min       -11
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_diffrn_reflns_limit_k_min       -26
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_diffrn_reflns_limit_l_min       -36
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_diffrn_reflns_theta_max         25.00
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_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.633
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_exptl_crystal_colour            yellow-green
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_meas      1.342
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2816
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         5888
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1526
_refine_ls_R_factor_gt           0.0695
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1133P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1866
_refine_ls_wR_factor_ref         0.2221
_reflns_number_gt                2892
_reflns_number_total             5888
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt53349b1.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        6685(3)
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7030011