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_4342319
_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         'C27 H36 Br Cu N4 O3, Br'
_chemical_formula_sum            'C27 H36 Br2 Cu N4 O3'
_chemical_formula_weight         687.95
_chemical_name_systematic
;
 ?
;
_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
_cell_angle_alpha                115.218(2)
_cell_angle_beta                 111.733(2)
_cell_angle_gamma                94.596(2)
_cell_formula_units_Z            4
_cell_length_a                   14.8434(4)
_cell_length_b                   16.5774(5)
_cell_length_c                   17.2306(5)
_cell_measurement_reflns_used    9962
_cell_measurement_temperature    150
_cell_measurement_theta_max      24.983
_cell_measurement_theta_min      2.293
_cell_volume                     3417.4(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 0.979
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker Smart ApexII'
_diffrn_measurement_method       '\f and\w scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            39285
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.121
_diffrn_reflns_theta_min         1.462
_exptl_absorpt_coefficient_mu    3.007
_exptl_absorpt_correction_T_max  0.730
_exptl_absorpt_correction_T_min  0.346
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
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_exptl_crystal_density_meas      ?
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_exptl_crystal_F_000             1396.0
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.090
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_platon_squeeze_details
;
;
_refine_diff_density_max         1.150
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         12114
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.955
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0372
_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^)+(0.1000P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1216
_refine_ls_wR_factor_ref         0.1327
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9706
_reflns_number_total             12114
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic502484s_si_002.cif
_cod_data_source_block           '[CuBr2(TPMAstar3)]'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

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

 Adding full bibliography for 4342314--4342319.cif.
;
_cod_original_cell_volume        3417.37(18)
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_shelx_estimated_absorpt_t_min   0.217
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_shelx_res_checksum              34292
_shelx_hkl_checksum              84152