Reaction of a polydentate cysteine-based ligand and its nickel(ii) complex with electrophilic and nucleophilic methyl-transfer reagents - from S-methylation to acetyl coenzyme A synthase reactivity.
Warner, D. S.; Limberg, C.; Oldenburg, F. J.; Braun, B.; Dalton transactions (Cambridge, England : 2003) 44 (2015) 18378–18385; doi:10.1039/c5dt02828k

data_7036591
_publ_section_title
;
 Reaction of a polydentate cysteine-based ligand and its nickel(ii)
 complex with electrophilic and nucleophilic methyl-transfer reagents -
 from S-methylation to acetyl coenzyme A synthase reactivity.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18378
_journal_page_last               18385
_journal_paper_doi               10.1039/c5dt02828k
_journal_volume                  44
_journal_year                    2015
_chemical_absolute_configuration rmad
_chemical_formula_moiety         "C10 H22 Br2 N2 Ni S2"
_chemical_formula_sum            'C10 H22 Br2 N2 Ni S2'
_chemical_formula_weight         452.94
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_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
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-07-23 deposited with the CCDC.
2015-09-14 downloaded from the CCDC.
;
_cell_angle_alpha                97.757(2)
_cell_angle_beta                 91.847(2)
_cell_angle_gamma                101.157(2)
_cell_formula_units_Z            2
_cell_length_a                   7.6096(4)
_cell_length_b                   8.1378(5)
_cell_length_c                   12.6006(7)
_cell_measurement_reflns_used    9860
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      2.58
_cell_volume                     757.18(7)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0829
_diffrn_reflns_av_unetI/netI     0.0606
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
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_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15585
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.532
_diffrn_reflns_theta_min         2.578
_exptl_absorpt_coefficient_mu    6.815
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.3995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker APEX2'
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    1.987
_exptl_crystal_description       rod
_exptl_crystal_F_000             452
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.761
_refine_diff_density_min         -0.842
_refine_diff_density_rms         0.131
_refine_ls_abs_structure_details
;
 Flack x determined using 2670 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.006(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         5511
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0280
_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^)+(0.0481P)^2^+0.0861P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0754
_refine_ls_wR_factor_ref         0.0755
_reflns_Friedel_coverage         0.968
_reflns_friedel_fraction_full    0.972
_reflns_friedel_fraction_max     0.957
_reflns_number_gt                5485
_reflns_number_total             5511
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt02828k2.cif
_cod_data_source_block           f08a
_cod_depositor_comments
'Adding full bibliography for 7036590--7036591.cif.'
_cod_database_code               7036591
_shelx_estimated_absorpt_t_min   0.187
_shelx_estimated_absorpt_t_max   0.549
_shelxl_version_number           2013-4
_shelx_res_checksum              67711