Aminomethyl-bipyridine Bearing Two Flexible Nitronyl-nitroxide Arms: A New Podand for Complexation of Transition Metals in a Facial or Meridional Conformation
Christophe Stroh; Elie Belorizky; Philippe Turek; Hélène Bolvin; Raymond Ziessel; Inorganic Chemistry 42 (2003) 2938–2949; doi:10.1021/ic020484v

data_4313526
_publ_section_title
;
 Aminomethyl-bipyridine Bearing Two Flexible Nitronyl-nitroxide Arms: A
 New Podand for Complexation of Transition Metals in a Facial or
 Meridional Conformation
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2938
_journal_page_last               2949
_journal_paper_doi               10.1021/ic020484v
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety         'C27 H37 N7 O4'
_chemical_formula_sum            'C27 H37 N7 O4'
_chemical_formula_weight         523.64
_chemical_name_systematic        ' ?'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                114.101(9)
_cell_angle_beta                 97.476(9)
_cell_angle_gamma                99.667(9)
_cell_formula_units_Z            2
_cell_length_a                   10.7224(4)
_cell_length_b                   11.0995(4)
_cell_length_c                   13.1134(3)
_cell_measurement_reflns_used    12057
_cell_measurement_temperature    173
_cell_measurement_theta_max      29.6
_cell_measurement_theta_min      1.4
_cell_volume                     1369.73(16)
_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
;
180 frames, 30 sec/frame, delta phi = 1.0 deg. Each frame measured 2 times.
Detector to crystal distance 25 mm.
;
_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  0.026
_diffrn_reflns_av_sigmaI/netI    0.333
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12057
_diffrn_reflns_theta_max         29.57
_diffrn_reflns_theta_min         2.5
_diffrn_source                   xray_tube
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.27
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.184
_refine_diff_density_min         -0.261
_refine_ls_abs_structure_details ' ?'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.447
_refine_ls_goodness_of_fit_ref   1.213
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     343
_refine_ls_number_reflns         3345
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.075
_refine_ls_R_factor_gt           0.046
_refine_ls_shift/esd_mean        0.011
_refine_ls_shift/su_max          0.067
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.073
_refine_ls_wR_factor_ref         0.061
_reflns_number_gt                3345
_reflns_number_total             6158
_reflns_threshold_expression     >3.0\s(I)
_cod_data_source_file            ic020484v_3.cif
_cod_data_source_block           st199
_cod_original_cell_volume        1369.7(4)
_cod_database_code               4313526
_cod_database_fobs_code          4313526