Organizing a bis(iminoylnitroxide) diradical into antiferromagnetically coupled chains by co-crystallization with dichloromethane
Akpinar, Handan; Schlueter, John A.; Lahti, Paul M.; CrystEngComm 16 (2014) 5832–; doi:10.1039/c4ce00207e

data_7216491
_publ_section_title
;
 Organizing a bis(iminoylnitroxide) diradical into antiferromagnetically
 coupled chains by co-crystallization with dichloromethane
;
_journal_issue                   26
_journal_name_full               CrystEngComm
_journal_page_first              5832
_journal_paper_doi               10.1039/c4ce00207e
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C20 H27 I N4 O2, C H2 Cl2, H0.72 O0.36'
_chemical_formula_sum            'C21 H29.72 Cl2 I N4 O2.36'
_chemical_formula_weight         573.77
_chemical_melting_point          183
_chemical_name_systematic
; 
1-Iodo-3,5-bis(4',4',5',5'-tetramethyl-4',5'-dihydro-
1'H-imidazole-1'-oxyl)benzene - co - dichloromethane
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_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           'manual editing of SHELXL-97 cif file'
_cell_angle_alpha                90.00
_cell_angle_beta                 95.1910(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.7450(8)
_cell_length_b                   24.8293(14)
_cell_length_c                   7.2076(4)
_cell_measurement_reflns_used    9855
_cell_measurement_temperature    95(2)
_cell_measurement_theta_max      17.287
_cell_measurement_theta_min      2.513
_cell_volume                     2449.7(2)
_computing_cell_refinement       'APEX II v.2.2 (Bruker, 2007)'
_computing_data_collection       'APEX II v.2.2 (Bruker, 2007)'
_computing_data_reduction        'APEX II v.2.2 (Bruker, 2007)'
_computing_molecular_graphics    'Diamond 3.1a (Crystal Impact, 2005)'
_computing_publication_material  'SHELXTL (Bruker, 2006)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      95(2)
_diffrn_detector_area_resol_mean 83.33
_diffrn_measured_fraction_theta_full 0.936
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_device_type  'three circle goniometer with fixed chi'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_monochromator  'diamond 1 1 1'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.39360
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_sigmaI/netI    0.0259
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            28097
_diffrn_reflns_theta_full        17.32
_diffrn_reflns_theta_max         17.32
_diffrn_reflns_theta_min         1.59
_diffrn_source_type              'APS 15-ID'
_exptl_absorpt_coefficient_mu    0.271
_exptl_absorpt_correction_T_max  0.7441
_exptl_absorpt_correction_T_min  0.6484
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing; 1995'
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1158
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.873
_refine_diff_density_min         -1.176
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       0.041(2)
_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   1.161
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         4169
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.161
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0404
_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^)+(0.0562P)^2^+10.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1157
_refine_ls_wR_factor_ref         0.1192
_reflns_number_gt                3801
_reflns_number_total             4169
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00207e2.cif
_cod_data_source_block           ha1183
_cod_depositor_comments          'Adding full bibliography for 7216491.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7216491