Copper coordinated ligand thioether-S and NO2(-) oxidation: relevance to the CuM site of hydroxylases.
Maji, Ram Chandra; Bhandari, Anirban; Singh, Ravindra; Roy, Suprakash; Chatterjee, Sudip K.; Bowles, Faye L.; Ghiassi, Kamran B.; Maji, Milan; Olmstead, Marilyn M.; Patra, Apurba K.; Dalton transactions (Cambridge, England : 2003) 44 (2015) 17587–17599; doi:10.1039/c5dt02184g

data_7036420
_publ_section_title
;
 Copper coordinated ligand thioether-S and NO2(-) oxidation: relevance to
 the CuM site of hydroxylases.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17587
_journal_page_last               17599
_journal_paper_doi               10.1039/c5dt02184g
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C26 H22 Cu2 N6 O10 S2'
_chemical_formula_sum            'C26 H22 Cu2 N6 O10 S2'
_chemical_formula_weight         769.70
_chemical_name_common            RM-6
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-05-21 deposited with the CCDC.
2015-09-07 downloaded from the CCDC.
;
_cell_angle_alpha                105.763(2)
_cell_angle_beta                 101.288(2)
_cell_angle_gamma                90.422(3)
_cell_formula_units_Z            1
_cell_length_a                   7.77240(14)
_cell_length_b                   9.2706(17)
_cell_length_c                   10.851(2)
_cell_measurement_reflns_used    6363
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      34.5
_cell_measurement_theta_min      3.2
_cell_volume                     736.39(19)
_computing_cell_refinement       'SAINT (Bruker, 2012)'
_computing_data_collection       'Apex 2 (Bruker, 2012)'
_computing_data_reduction        'SAINT (Bruker, 2012)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker ApexII'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  silicon
_diffrn_radiation_source         'Beamline 11.3.1 ALS'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_sigmaI/netI    0.0630
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10344
_diffrn_reflns_theta_full        33.04
_diffrn_reflns_theta_max         33.04
_diffrn_reflns_theta_min         3.26
_exptl_absorpt_coefficient_mu    2.090
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.759
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2006)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.736
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             390
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.889
_refine_diff_density_min         -1.280
_refine_diff_density_rms         0.102
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.064(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         7998
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0462
_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^)+(0.0824P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1214
_refine_ls_wR_factor_ref         0.1228
_reflns_number_gt                7660
_reflns_number_total             7998
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c5dt02184g2.cif
_cod_data_source_block           mn2122
_cod_depositor_comments
'Adding full bibliography for 7036418--7036421.cif.'
_cod_database_code               7036420