Influence of inductive effects and steric encumbrance on the catecholase activities of copper(ii) complexes of reduced Schiff base ligands.
Thio, Yude; Yang, Xiandong; Vittal, Jagadese J.; Dalton transactions (Cambridge, England : 2003) 43 (2014) 3545–3556; doi:10.1039/c3dt52829d

data_7029163
_publ_section_title
;
 Influence of inductive effects and steric encumbrance on the catecholase
 activities of copper(ii) complexes of reduced Schiff base ligands.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3545
_journal_page_last               3556
_journal_paper_doi               10.1039/c3dt52829d
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C20 H24 Br2 Cu2 N2 O8'
_chemical_formula_weight         707.31
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
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_atom_sites_solution_hydrogens   geom
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_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
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_diffrn_reflns_limit_l_min       -17
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.028
_exptl_crystal_density_meas      ?
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_exptl_crystal_description       Rod
_exptl_crystal_F_000             700
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_refine_diff_density_max         1.734
_refine_diff_density_min         -0.816
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
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_refine_ls_number_reflns         5269
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_refine_ls_R_factor_all          0.0230
_refine_ls_R_factor_gt           0.0219
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0350P)^2^+1.1687P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0565
_refine_ls_wR_factor_ref         0.0571
_reflns_number_gt                5126
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt52829d.txt
_cod_data_source_block           Compound_5a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/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 

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        1158.2(2)
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               7029163