Thermally-induced paramagnetism of spiropyrane iodides
Morgunov, Roman B.; Mushenok, Fedor B.; Aldoshin, Sergey M.; Sanina, Natalia A.; Yur’eva, Elena A.; Shilov, Gennadiy V.; Tkachev, Valeriy V.; New Journal of Chemistry 33 (2009) 1374–; doi:10.1039/b822567b

data_7053782
_publ_section_title
;
 Thermally-induced paramagnetism of spiropyrane iodides
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1374
_journal_paper_doi               10.1039/b822567b
_journal_volume                  33
_journal_year                    2009
_chemical_formula_moiety         C22H27N2OI
_chemical_formula_sum            'C22 H27 I N2 O'
_chemical_formula_weight         462.36
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 112.00(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.862(3)
_cell_length_b                   11.025(2)
_cell_length_c                   16.019(3)
_cell_measurement_reflns_used    35
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.04
_cell_measurement_theta_min      1.71
_cell_volume                     2106.1(9)
_computing_cell_refinement       'KM-4 System, 1994'
_computing_data_collection       'KM-4 System, 1994'
_computing_data_reduction        'KM-4 System, 1994'
_computing_molecular_graphics    SHELXL-97
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'KM-4 Kuma Diffraction'
_diffrn_measurement_method       omega/2theta
_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  0.1296
_diffrn_reflns_av_sigmaI/netI    0.2005
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -13
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_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4343
_diffrn_reflns_theta_full        26.04
_diffrn_reflns_theta_max         26.04
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    1.533
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.382
_refine_diff_density_min         -1.724
_refine_diff_density_rms         0.217
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         4155
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.2179
_refine_ls_R_factor_gt           0.0760
_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^)+(0.1077P)^2^+21.3853P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2317
_refine_ls_wR_factor_ref         0.2520
_reflns_number_gt                2032
_reflns_number_total             4155
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b822567bsup1.cif
_cod_data_source_block           db200
_cod_original_cell_volume        2106.1(7)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7053782