A PEG/copper(i) halide cluster as an eco-friendly catalytic system for C-N bond formation.
Li, Cheng-An; Ji, Wei; Qu, Jian; Jing, Su; Gao, Fei; Zhu, Dun-Ru; Dalton transactions (Cambridge, England : 2003) 47 (2018) 7463–7470; doi:10.1039/c8dt01310a

data_7046175
_publ_section_title
;
 A PEG/copper(i) halide cluster as an eco-friendly catalytic system for
 C-N bond formation.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7463
_journal_page_last               7470
_journal_paper_doi               10.1039/c8dt01310a
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C46 H48 Br2 Cu2 Fe4 Te4'
_chemical_formula_weight         1621.54
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_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-2014/7
_audit_update_record
;
2018-02-11 deposited with the CCDC.
2018-04-30 downloaded from the CCDC.
;
_cell_angle_alpha                98.094(3)
_cell_angle_beta                 113.331(2)
_cell_angle_gamma                110.988(2)
_cell_formula_units_Z            1
_cell_length_a                   10.623(2)
_cell_length_b                   11.340(3)
_cell_length_c                   12.013(3)
_cell_measurement_reflns_used    3752
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.35
_cell_measurement_theta_min      2.31
_cell_volume                     1171.3(5)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
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_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker Apex2 CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1219
_diffrn_reflns_av_unetI/netI     0.1148
_diffrn_reflns_Laue_measured_fraction_full 0.989
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_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8335
_diffrn_reflns_point_group_measured_fraction_full 0.989
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_diffrn_reflns_theta_full        25.005
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_diffrn_reflns_theta_min         1.956
_exptl_absorpt_coefficient_mu    6.277
_exptl_absorpt_correction_T_max  0.4958
_exptl_absorpt_correction_T_min  0.4528
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.299
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.110
_refine_diff_density_max         2.147
_refine_diff_density_min         -2.498
_refine_diff_density_rms         0.282
_refine_ls_extinction_coef       0.0062(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         4085
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0626
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0962P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1592
_refine_ls_wR_factor_ref         0.1655
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3465
_reflns_number_total             4085
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt01310a2.cif
_cod_data_source_block           JWC8
_cod_depositor_comments
'Adding full bibliography for 7046173--7046179.cif.'
_cod_database_code               7046175
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.474
_shelx_estimated_absorpt_t_max   0.545
_shelx_res_checksum              58314