Synthesis and structure of a complex of copper(I) with L-cysteine and chloride ions containing Cu12S6 nanoclusters
Gizatullin, Amir; Becker, Jonathan; Islamov, Daut; Serov, Nikita; Schindler, Siegfried; Klimovitskii, Alexander; Shtyrlin, Valery; Acta Crystallographica Section E Crystallographic Communications 77 (2021) 324–330; doi:10.1107/S2056989021002012

data_2022339
_publ_section_title
;
 Synthesis and structure of a complex of copper(I) with L-cysteine and
 chloride ions containing Cu12S6 nanoclusters
;
_journal_coeditor_code           HB7953
_journal_issue                   4
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              324
_journal_page_last               330
_journal_paper_doi               10.1107/S2056989021002012
_journal_volume                  77
_journal_year                    2021
_chemical_absolute_configuration ad
_chemical_formula_iupac          '[Cu32 Cl32 (C3 H6 N O2 S)12], 2.68H 1.97O'
_chemical_formula_moiety         'C36 H72 Cl32 Cu32 N12 O24 S12, 2.68H 1.97O'
_chemical_formula_sum            'C36 H74.68 Cl32 Cu32 N12 O25.97 S12'
_chemical_formula_weight         4643.74
_chemical_name_systematic
'Poly[[tetra-\m~3~-chlorido-deca-\m~2~-chlorido-dichloridohexakis(\m~4~-<i>L</i>-cysteinato)hexadecacopper] polyhydrate]'
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 97.3964(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   29.4665(14)
_cell_length_b                   22.1299(11)
_cell_length_c                   28.9371(14)
_cell_measurement_reflns_used    9656
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.03
_cell_measurement_theta_min      2.28
_cell_volume                     18712.6(16)
_computing_cell_refinement
;
SAINT (Bruker, 2017)
;
_computing_data_collection
;
APEX3 (Bruker, 2017)
;
_computing_data_reduction
;
SAINT (Bruker, 2017)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2015 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker PHOTON100'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            189540
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.394
_diffrn_source
'I\mS micro-focus sealed tube, multilayer optics'
_exptl_absorpt_coefficient_mu    4.176
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4873
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2016)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             8986
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.312
_exptl_crystal_size_min          0.127
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.738
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 10959 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   0.030(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1568
_refine_ls_number_reflns         33050
_refine_ls_number_restraints     1778
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0412
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0624P)^2^+8.4715P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1062
_refine_ls_wR_factor_ref         0.1138
_reflns_number_gt                26149
_reflns_number_total             33050
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7953sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2022339
_shelx_estimated_absorpt_t_min   0.315
_shelx_estimated_absorpt_t_max   0.619
_shelx_hkl_checksum              3009
_shelx_res_checksum              9799
_shelx_fab_checksum              59727
_cod_database_fobs_code 2022339