A modular approach for the synthesis of nanometer-sized polynitroxide multi-spin systems.
Valera, Silvia; Taylor, James E.; Daniels, David S. B.; Dawson, Daniel M.; Athukorala Arachchige, Kasun S.; Ashbrook, Sharon E.; Slawin, Alexandra M. Z.; Bode, Bela E.; The Journal of organic chemistry 79 (2014) 8313–8323; doi:10.1021/jo5015678

data_4029885
_publ_section_title
;
 A modular approach for the synthesis of nanometer-sized polynitroxide
 multi-spin systems.
;
_journal_issue                   17
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              8313
_journal_page_last               8323
_journal_paper_doi               10.1021/jo5015678
_journal_volume                  79
_journal_year                    2014
_chemical_formula_moiety         'C24 H30 N2 O6'
_chemical_formula_sum            'C24 H30 N2 O6'
_chemical_formula_weight         442.51
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 106.085(15)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   18.337(10)
_cell_length_b                   5.919(3)
_cell_length_c                   22.367(11)
_cell_measurement_reflns_used    2160
_cell_measurement_temperature    173
_cell_measurement_theta_max      68.25
_cell_measurement_theta_min      21.15
_cell_volume                     2333(2)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r2'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r2 (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r2'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 29.257
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.1407
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            30682
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.000
_diffrn_reflns_theta_max         68.469
_diffrn_reflns_theta_min         2.768
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.747
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.395
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             944.00
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.530
_refine_diff_density_min         -0.730
_refine_ls_extinction_coef       0.043(6)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.368
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     290
_refine_ls_number_reflns         4182
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.1094
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'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_ref         0.3611
_reflns_number_gt                3146
_reflns_number_total             4182
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            jo5015678_si_002.cif
_cod_data_source_block           7
_cod_depositor_comments
'Adding full bibliography for 4029884--4029885.cif.'
_cod_database_code               4029885