Hydroxide-bridged dicopper complexes: the influence of secondary coordination sphere on structure and catecholase activity.
Bansal, Deepak; Gupta, Rajeev; Dalton transactions (Cambridge, England : 2003) 46 (2017) 4617–4627; doi:10.1039/c6dt04858g

data_7042432
_publ_section_title
;
 Hydroxide-bridged dicopper complexes: the influence of secondary
 coordination sphere on structure and catecholase activity.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4617
_journal_page_last               4627
_journal_paper_doi               10.1039/c6dt04858g
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C28 H21 Cu2 N10 Na O6 S5, C2 H6 O S'
_chemical_formula_sum            'C30 H27 Cu2 N10 Na O7 S6'
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_symmetry_space_group_name_Hall  '-P 1'
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_audit_update_record
;
2017-03-06 deposited with the CCDC.
2017-03-10 downloaded from the CCDC.
;
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_computing_cell_refinement       'CrysAlisPro, Oxford Diffraction Ltd.,'
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_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
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_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       '\w scans'
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_exptl_absorpt_process_details   CONSTR
_exptl_crystal_colour            GREEN
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_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0409
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0490P)^2^+2.4810P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1020
_refine_ls_wR_factor_ref         0.1071
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5796
_reflns_number_total             6674
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt04858g2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7042430--7042434.cif.
;
_cod_database_code               7042432
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.751
_shelx_estimated_absorpt_t_max   0.782
_shelx_res_checksum              58668