[Copper(phenanthroline)(bisisonitrile)]±Complexes for the Visible-Light-Mediated Atom Transfer Radical Addition and Allylation Reactions
Knorn, Matthias; Rawner, Thomas; Czerwieniec, Rafał; Reiser, Oliver; ACS Catalysis 5 (2015) 5186–; doi:10.1021/acscatal.5b01071

data_4516672
_publ_section_title
;
 [Copper(phenanthroline)(bisisonitrile)]+-Complexes for the
 Visible-Light-Mediated Atom Transfer Radical Addition and Allylation
 Reactions
;
_journal_issue                   9
_journal_name_full               'ACS Catalysis'
_journal_page_first              5186
_journal_paper_doi               10.1021/acscatal.5b01071
_journal_volume                  5
_journal_year                    2015
_chemical_formula_moiety         '2(C20 H13 Cl2 N2 O3 P Pd), 2(C H Cl3)'
_chemical_formula_sum            'C42 H28 Cl10 N4 O6 P2 Pd2'
_chemical_formula_weight         1313.92
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2015-04-09
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Olex2 1.2-alpha
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
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_audit_update_record
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;
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_cell_angle_gamma                63.035(5)
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_cell_length_a                   10.5194(5)
_cell_length_b                   11.3050(6)
_cell_length_c                   12.8486(6)
_cell_measurement_reflns_used    6137
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      73.4758
_cell_measurement_theta_min      3.8763
_cell_volume                     1207.70(14)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.962
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
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_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         73.637
_diffrn_reflns_theta_min         3.880
_exptl_absorpt_coefficient_mu    12.161
_exptl_absorpt_correction_T_max  0.844
_exptl_absorpt_correction_T_min  0.526
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.807
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_exptl_crystal_F_000             648
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_refine_ls_number_reflns         4668
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0258
_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^)+(0.0333P)^2^+0.1915P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0644
_refine_ls_wR_factor_ref         0.0660
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4260
_reflns_number_total             4668
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           l253
_cod_original_cell_volume        1207.70(12)
_cod_database_code               4516672
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C16(H16), C17(H17), C18(H18), C19(H19), C20(H20)
;
_shelx_res_checksum              75910
_shelx_hkl_checksum              81903
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'