[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_4516671
_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         'C34 H25 Cu N4 O3 P, B F4'
_chemical_formula_sum            'C34 H25 B Cu F4 N4 O3 P'
_chemical_formula_weight         718.90
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2015-04-21
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90
_cell_angle_beta                 108.373(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.5021(3)
_cell_length_b                   13.6073(3)
_cell_length_c                   19.1227(4)
_cell_measurement_reflns_used    5677
_cell_measurement_temperature    123(1)
_cell_measurement_theta_max      26.7283
_cell_measurement_theta_min      3.2213
_cell_volume                     3087.32(12)
_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(1)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.883
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0181
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.883
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            10587
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.883
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.787
_diffrn_reflns_theta_min         3.263
_exptl_absorpt_coefficient_mu    0.827
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69332
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_description       plate
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.932
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         5822
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0360
_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^)+(0.0332P)^2^+3.2694P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0852
_refine_ls_wR_factor_ref         0.0894
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5065
_reflns_number_total             5822
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cs5b01071_si_003.cif
_cod_data_source_block           2
_cod_database_code               4516671
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: F1(0.5) F2(0.5) F3(0.5) F4(0.5) F5(0.5) F6(0.5) F7(0.5) F8(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C26(H26), C22(H22), C21(H21), C4(H4), C11(H11), C32(H32), C33(H33), C7(H7),
 C31(H31), C5(H5), C34(H34), C24(H24), C8(H8), C23(H23), C27(H27), C10(H10),
 C29(H29), C30(H30), C28(H28)
3.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C13(H13A,H13B,H13C)
;
_shelx_res_checksum              61857
_shelx_hkl_checksum              15225
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'