Properties and ATRP Activity of Copper Complexes with Substituted Tris(2-pyridylmethyl)amine-Based Ligands.
Kaur, Aman; Ribelli, Thomas G.; Schröder, Kristin; Matyjaszewski, Krzysztof; Pintauer, Tomislav; Inorganic chemistry 54 (2015) 1474–1486; doi:10.1021/ic502484s

data_4342314
_publ_section_title
;
 Properties and ATRP Activity of Copper Complexes with Substituted
 Tris(2-pyridylmethyl)amine-Based Ligands.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1474
_journal_page_last               1486
_journal_paper_doi               10.1021/ic502484s
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C21 H24 Br Cu N4 O'
_chemical_formula_sum            'C21 H24 Br Cu N4 O'
_chemical_formula_weight         491.89
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                108.248(9)
_cell_angle_beta                 102.053(9)
_cell_angle_gamma                101.989(9)
_cell_formula_units_Z            2
_cell_length_a                   9.8318(14)
_cell_length_b                   10.1915(12)
_cell_length_c                   11.5258(14)
_cell_measurement_reflns_used    3394
_cell_measurement_temperature    150
_cell_measurement_theta_max      32.456
_cell_measurement_theta_min      2.418
_cell_volume                     1025.2(2)
_computing_cell_refinement       'SAINT(Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL-97 (Sheldrick, 2000)'
_computing_publication_material  'ORTEP-3 for windows (Faruggia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Smart ApexII'
_diffrn_measurement_method       '\f and\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0782
_diffrn_reflns_av_sigmaI/netI    0.0901
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10829
_diffrn_reflns_theta_full        24.46
_diffrn_reflns_theta_max         24.46
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    3.033
_exptl_absorpt_correction_T_max  0.9086
_exptl_absorpt_correction_T_min  0.5479
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.552
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.867
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         3394
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.867
_refine_ls_R_factor_all          0.0922
_refine_ls_R_factor_gt           0.0483
_refine_ls_shift/su_max          0.042
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1201
_refine_ls_wR_factor_ref         0.1503
_reflns_number_gt                2181
_reflns_number_total             3394
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502484s_si_002.cif
_cod_data_source_block           '[CuI(TPMAstar1)Br]'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 4342314--4342319.cif.
;
_cod_database_code               4342314