Cu(i), Ag(i), Ni(ii), Cr(iii) and Ir(i) complexes with tritopic N<sup>imine</sup>C<sup>NHC</sup>N<sup>amine</sup> pincer ligands and catalytic ethylene oligomerization.
Ren, Xiaoyu; Wesolek, Marcel; Braunstein, Pierre; Dalton transactions (Cambridge, England : 2003) 48 (2019) 12895–12909; doi:10.1039/c9dt02400j

data_7700690
_publ_section_title
;
 Cu(i), Ag(i), Ni(ii), Cr(iii) and Ir(i) complexes with tritopic
 N<sup>imine</sup>C<sup>NHC</sup>N<sup>amine</sup> pincer ligands and
 catalytic ethylene oligomerization.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12895
_journal_page_last               12909
_journal_paper_doi               10.1039/c9dt02400j
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C21 H32 Cl3 Cr N4'
_chemical_formula_sum            'C21 H32 Cl3 Cr N4'
_chemical_formula_weight         498.85
_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-2013
_audit_update_record
;
2019-02-11 deposited with the CCDC.    2019-07-29 downloaded from the CCDC.
;
_cell_angle_alpha                94.943(2)
_cell_angle_beta                 105.109(2)
_cell_angle_gamma                96.726(2)
_cell_formula_units_Z            2
_cell_length_a                   9.2760(10)
_cell_length_b                   10.6492(12)
_cell_length_c                   15.4308(17)
_cell_measurement_reflns_used    4398
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.66
_cell_measurement_theta_min      2.51
_cell_volume                     1450.6(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  triumph
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0619
_diffrn_reflns_av_unetI/netI     0.0817
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
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_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
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_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.137
_diffrn_reflns_theta_min         1.940
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_exptl_absorpt_coefficient_mu    0.683
_exptl_absorpt_correction_T_max  0.7456
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_exptl_absorpt_process_details   sadabs
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_exptl_crystal_density_diffrn    1.142
_exptl_crystal_description       plate
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_exptl_crystal_size_max          0.180
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_exptl_crystal_size_min          0.080
_platon_squeeze_details
;
The residual electron density was assigned to one molecule of 
the tetrahydrofuran solvent [86/2= 43 e per asymmetric unit; one molecule of C4H8O1 would give 40 e]. 
;
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         7041
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.961
_refine_ls_R_factor_all          0.0978
_refine_ls_R_factor_gt           0.0507
_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^)+(0.0562P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1081
_refine_ls_wR_factor_ref         0.1184
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4193
_reflns_number_total             7041
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt02400j2.cif
_cod_data_source_block           pbxr160726
_cod_depositor_comments
'Adding full bibliography for 7700685--7700692.cif.'
_cod_database_code               7700690
_shelx_estimated_absorpt_t_min   0.887
_shelx_estimated_absorpt_t_max   0.947
_shelxl_version_number           2013-4
_shelx_res_checksum              89431