Hg-C bond protonolysis by a functional model of bacterial enzyme organomercurial lyase MerB.
Karri, Ramesh; Das, Ranajit; Rai, Rakesh Kumar; Gopalakrishnan, Anaswara; Roy, Gouriprasanna; Chemical communications (Cambridge, England) 56 (2020) 9280–9283; doi:10.1039/d0cc02232b

data_7126581
_publ_section_title
;
 Hg-C bond protonolysis by a functional model of bacterial enzyme
 organomercurial lyase MerB.
;
_journal_issue                   65
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              9280
_journal_page_last               9283
_journal_paper_doi               10.1039/d0cc02232b
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C22 H26 N4 S2 Se2'
_chemical_formula_sum            'C22 H26 N4 S2 Se2'
_chemical_formula_weight         568.51
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
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_audit_update_record
;
2019-06-09 deposited with the CCDC.	2020-05-20 downloaded from the CCDC.
;
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_computing_cell_refinement       'Bruker SAINT'
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_computing_molecular_graphics    'Bruker SHELXTL'
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_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      294(2)
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_diffrn_measurement_device_type  'Bruker PHOTON100 CMOS'
_diffrn_measurement_method       '\f and \w scans'
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_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
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_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         1.876
_diffrn_source                   X-ray
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_exptl_absorpt_correction_T_max  0.398
_exptl_absorpt_correction_T_min  0.366
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
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_exptl_crystal_description       Block
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         4518
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0412P)^2^+0.9025P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0868
_refine_ls_wR_factor_ref         0.0938
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3619
_reflns_number_total             4518
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc02232b3.cif
_cod_data_source_block           BimMeSePrS2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7126575--7126581.cif.
;
_cod_database_code               7126581
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_shelx_res_checksum              82924
_shelx_hkl_checksum              56972