Structural comparison of CuII complexes in atom transfer radical polymerization
Kickelbick, Guido; Pintauer, Tomislav; Matyjaszewski, Krzysztof; New Journal of Chemistry 26 (2002) 462–; doi:10.1039/b105454f

data_7050684
_publ_section_title
;
 Structural comparison of CuII complexes in atom transfer radical
 polymerization
;
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              462
_journal_paper_doi               10.1039/b105454f
_journal_volume                  26
_journal_year                    2002
_chemical_formula_sum            'C56 H88 Br3 Cu2 N4'
_chemical_formula_weight         1184.11
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.3620(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   34.9413(15)
_cell_length_b                   24.8105(10)
_cell_length_c                   17.1680(7)
_cell_measurement_temperature    293(2)
_cell_volume                     14818.0(11)
_computing_cell_refinement       'Siemens SAINT Software'
_computing_data_collection       'Siemens SMART Software'
_computing_data_reduction        'Siemens SAINT Software'
_computing_molecular_graphics    'Siemens SHELXTL Software'
_computing_publication_material  'Siemens SHELXTL Software'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device       'Siemens SMART CCD Detector'
_diffrn_measurement_method       omega-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  0.0748
_diffrn_reflns_av_sigmaI/netI    0.0883
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6500
_diffrn_reflns_theta_full        19.80
_diffrn_reflns_theta_max         19.80
_diffrn_reflns_theta_min         1.17
_diffrn_standards_interval_time  20
_exptl_absorpt_coefficient_mu    2.221
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.062
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             4920
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.26
_refine_diff_density_max         1.381
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.195
_refine_ls_extinction_coef       0.00080(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.257
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         6500
_refine_ls_number_restraints     112
_refine_ls_restrained_S_all      1.253
_refine_ls_R_factor_all          0.1917
_refine_ls_R_factor_gt           0.1185
_refine_ls_shift/su_max          3.895
_refine_ls_shift/su_mean         0.136
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3138
_refine_ls_wR_factor_ref         0.3798
_reflns_number_gt                3548
_reflns_number_total             6500
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b105454f.txt
_cod_data_source_block           gkkm01
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7050684