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_7046179
_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            'C28 H26 Cu Fe2 I Te2'
_chemical_formula_weight         919.83
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                90
_cell_angle_beta                 90.8190(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.4891(5)
_cell_length_b                   10.9033(5)
_cell_length_c                   20.1461(9)
_cell_measurement_reflns_used    9902
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      30.6740
_cell_measurement_theta_min      2.4799
_cell_volume                     2743.1(2)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.991
_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  0.0365
_diffrn_reflns_av_unetI/netI     0.0366
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_diffrn_reflns_limit_h_max       17
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_diffrn_reflns_limit_k_max       15
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_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            27137
_diffrn_reflns_point_group_measured_fraction_full 0.992
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_exptl_absorpt_coefficient_mu    5.038
_exptl_absorpt_correction_T_max  0.5604
_exptl_absorpt_correction_T_min  0.5187
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.227
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       flake
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.140
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_refine_diff_density_rms         0.170
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         8437
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0429
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0589P)^2^+6.1426P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1090
_refine_ls_wR_factor_ref         0.1211
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6426
_reflns_number_total             8437
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt01310a2.cif
_cod_data_source_block           JWC24
_cod_depositor_comments
'Adding full bibliography for 7046173--7046179.cif.'
_cod_database_code               7046179
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.519
_shelx_estimated_absorpt_t_max   0.752
_shelx_res_checksum              66725