Intramolecular exchange interactions in non-aromatic bis-nitronyl-nitroxides
Christophe Stroh; Raymond Ziessel; Gabriele Raudaschl-Sieber; Frank H. Köhler; Philippe Turek; Journal of Materials Chemistry 15 (2005) 850–; doi:10.1039/b414284e

data_7203690
_publ_section_title
;
 Intramolecular exchange interactions in non-aromatic
 bis-nitronyl-nitroxides
;
_journal_issue                   8
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              850
_journal_paper_doi               10.1039/b414284e
_journal_volume                  15
_journal_year                    2005
_chemical_formula_moiety         'C22 H32 N4 O4'
_chemical_formula_sum            'C22 H32 N4 O4'
_chemical_formula_weight         416.52
_chemical_name_systematic        ' ?'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 113.394(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.3190(6)
_cell_length_b                   9.7704(8)
_cell_length_c                   12.3620(8)
_cell_measurement_reflns_used    4429
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      1.4
_cell_volume                     1143.89(15)
_computing_publication_material  CIFGEN_IN_OpenMoleN_(_1997)
_computing_structure_refinement  LSFM_OpenMoleN_(_1997)
_computing_structure_solution    Direct_methods_(SIR,_Burla_et_al.,_1989)
_diffrn_ambient_temperature      173
_diffrn_measurement_details
;
4429 reflections were collected using program Collect
("Collect" Data collection software, Nonius B.V., 1998)
The conditions were as follow : crystal to detector distance = 35. mm.
Scan angle = 2.0 deg 1 scans of 40 sec per frame.
Data collection was divided into 2 set(s)
with the following starting angles and number of frames :
Set 1 Theta = 6.00 Omega = 0.00 Kappa = 0.00 91 frames
Set 2 Theta = -6.00 Kappa = 142.00 Phi = 0.00 25 frames
Friedel pairs were averaged. Internal R = 0.05
;
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '\p scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.050
_diffrn_reflns_av_sigmaI/netI    0.333
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4429
_diffrn_reflns_theta_max         27.42
_diffrn_reflns_theta_min         2.5
_diffrn_source                   xray_tube
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.21
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.573
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1322
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.112
_refine_ls_R_factor_gt           0.056
_refine_ls_shift/esd_mean        0.002
_refine_ls_shift/su_max          0.021
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/(\s^2^(Fo^2^)+0.0004 Fo^4^)+0.2'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.106
_refine_ls_wR_factor_ref         0.072
_reflns_number_gt                1322
_reflns_number_total             2763
_reflns_threshold_expression     >3.0\s(I)
_cod_data_source_file            b414284e.txt
_cod_data_source_block           st565
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4Fo^2^/(\s^2^(Fo^2^)+0.0004
Fo^4^)+0.2' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 4Fo^2^/(\s^2^(Fo^2^)+0.0004 Fo^4^)+0.2'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1143.9(3)
_cod_database_code               7203690