Coordination complexes of methimazole with copper: Controlling redox reactions and sulfur extrusion
Murphy, Jaime M.; Gaertner, Andrea A.E.; Owen, Amanda M.; Struder, Samantha; McMillen, Colin D.; Wetzler, Modi; Brumaghim, Julia L.; Inorganica Chimica Acta 507 (2020) 119568–; doi:10.1016/j.ica.2020.119568

data_1564884
_publ_section_title
;
 Coordination complexes of methimazole with copper: Controlling redox
 reactions and sulfur extrusion
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119568
_journal_paper_doi               10.1016/j.ica.2020.119568
_journal_volume                  507
_journal_year                    2020
_chemical_formula_sum            'C11 H19 Cu N4 O5.5 S3.5'
_chemical_formula_weight         471.05
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 96.3480(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.4725(4)
_cell_length_b                   9.4873(3)
_cell_length_c                   15.3776(5)
_cell_measurement_reflns_used    9901
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.67
_cell_volume                     1808.48(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 100'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22581
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.248
_diffrn_reflns_theta_min         2.665
_diffrn_source                   'Incoatec I\mS'
_exptl_absorpt_coefficient_mu    1.645
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7901
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.730
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_description       tabular
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.461
_exptl_crystal_size_mid          0.133
_exptl_crystal_size_min          0.031
_exptl_transmission_factor_max   .
_exptl_transmission_factor_min   .
_refine_diff_density_max         1.737
_refine_diff_density_min         -1.850
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         3276
_refine_ls_number_restraints     99
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0427
_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^)+(0.0142P)^2^+8.1499P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0850
_refine_ls_wR_factor_ref         0.0896
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2805
_reflns_number_total             3276
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            8.cif
_cod_data_source_block           8
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_original_formula_sum        'C11 H19 Cu N4 O5.50 S3.50'
_cod_database_code               1564884
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.518
_shelx_estimated_absorpt_t_max   0.951
_shelx_res_checksum              400
_shelx_hkl_checksum              17462