Indolinic nitroxides: evaluation of their potential as universal control agents for nitroxide mediated polymerization
Astolfi, Paola; Greci, Lucedio; Stipa, Pierluigi; Rizzoli, Corrado; Ysacco, Cedric; Rollet, Marion; Autissier, Laurent; Tardy, Antoine; Guillaneuf, Yohann; Gigmes, Didier; Polymer Chemistry 4 (2013) 3694–; doi:10.1039/c3py00368j

data_1515386
_publ_section_title
;
 Indolinic nitroxides: evaluation of their potential as universal control
 agents for nitroxide mediated polymerization
;
_journal_issue                   13
_journal_name_full               'Polymer Chemistry'
_journal_page_first              3694
_journal_paper_doi               10.1039/c3py00368j
_journal_volume                  4
_journal_year                    2013
_chemical_formula_moiety         'C35 H34 N3 O5'
_chemical_formula_sum            'C35 H34 N3 O5'
_chemical_formula_weight         576.65
_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
_cell_angle_alpha                75.872(3)
_cell_angle_beta                 81.166(3)
_cell_angle_gamma                89.590(3)
_cell_formula_units_Z            2
_cell_length_a                   9.1861(12)
_cell_length_b                   13.0550(17)
_cell_length_c                   13.3338(17)
_cell_measurement_reflns_used    312
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      17.68
_cell_measurement_theta_min      6.54
_cell_volume                     1531.5(3)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT-Plus
_computing_structure_refinement  'SHELX97-L (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'Bruker SMART 1000 CCD'
_diffrn_measurement_method       '\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  0.0736
_diffrn_reflns_av_sigmaI/netI    0.1563
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13335
_diffrn_reflns_theta_full        25.51
_diffrn_reflns_theta_max         25.51
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             610
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.138
_refine_diff_density_min         -0.147
_refine_diff_density_rms         0.031
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.870
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         5685
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.870
_refine_ls_R_factor_all          0.1915
_refine_ls_R_factor_gt           0.0533
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'calc w=1/[\s^2^(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0508
_refine_ls_wR_factor_ref         0.0648
_reflns_number_gt                1992
_reflns_number_total             5685
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c3py00368j.cif
_cod_data_source_block           LU28
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_database_code               1515386