Design, synthesis, magnetic properties of a π-radical ligand with photo-excited high-spin state and its Fe(II) complex. The first stage of a new strategy for LIESST materials.
Katayama, Koichi; Hirotsu, Masakazu; Kinoshita, Isamu; Teki, Yoshio; Dalton transactions (Cambridge, England : 2003) 41 (2012) 13465–13473; doi:10.1039/c2dt31831h

data_7029988
_publ_section_title
;
 Design, synthesis, magnetic properties of a \p-radical ligand with
 photo-excited high-spin state and its Fe(II) complex. The first stage of
 a new strategy for LIESST materials.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13465
_journal_page_last               13473
_journal_paper_doi               10.1039/c2dt31831h
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C36 H25 N6 O'
_chemical_formula_sum            'C36 H25 N6 O'
_chemical_formula_weight         557.62
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 113.403(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.454(3)
_cell_length_b                   35.516(9)
_cell_length_c                   8.983(3)
_cell_measurement_reflns_used    2532
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.4816
_cell_measurement_theta_min      2.7088
_cell_volume                     2768.1(15)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 2001)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR2004
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 7.32
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details
;
scan:
Number of images: 600
Slice: -80.0000 - 100.0000
Image width: 0.3000
Exp time: 10.0000
Rotation axis: Phi
Omega: 0.0000
Chi: 0.0000
Phi: 0.0000
XTD: 45.3211
2theta: 19.7975
scan:
Number of images: 160
Slice: -20.0000 - 28.0000
Image width: 0.3000
Exp time: 10.0000
Rotation axis: Omega
Omega: 0.0000
Chi: 90.0000
Phi: 0.0000
XTD: 45.3211
2theta: 19.7975
scan:
Number of images: 160
Slice: -20.0000 - 28.0000
Image width: 0.3000
Exp time: 10.0000
Rotation axis: Omega
Omega: 0.0000
Chi: 90.0000
Phi: 90.0000
XTD: 45.3211
2theta: 19.7975
scan:
Number of images: 160
Slice: -20.0000 - 28.0000
Image width: 0.3000
Exp time: 10.0000
Rotation axis: Omega
Omega: 0.0000
Chi: 90.0000
Phi: 180.0000
XTD: 45.3211
2theta: 19.7975
scan:
Number of images: 160
Slice: -20.0000 - 28.0000
Image width: 0.3000
Exp time: 10.0000
Rotation axis: Omega
Omega: 0.0000
Chi: 90.0000
Phi: 270.0000
XTD: 45.3211
2theta: 19.7975

;
_diffrn_measurement_device       'Mercury CCD (2x2 bin mode)'
_diffrn_measurement_device_details 'AFC7: Eulerian 3-circle'
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       '\w or \f'
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0276
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            10630
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.91
_diffrn_source_current           150.0000
_diffrn_source_power             7.5000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.9983
_exptl_absorpt_correction_T_min  0.9859
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             1164
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.261
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         3103
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0570
_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^)+(0.0755P)^2^+1.3979P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1394
_refine_ls_wR_factor_ref         0.1570
_reflns_number_gt                2343
_reflns_number_total             3103
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31831h.txt
_cod_data_source_block           kk110107a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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_original_cell_volume        2768.0(13)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7029988