From new tricyclic bisaminal derivatives to trans-N,N′-disubstituted cyclams
Tripier, Raphaël; Lagrange, Jean-Marie; Espinosa, Enrique; Denat, Franck; Guilard, Roger; Chemical Communications  (2001) 2728–; doi:10.1039/b109199a

data_7125538
_publ_section_title
;
 From new tricyclic bisaminal derivatives to
 trans-N,N&#x2032;-disubstituted cyclams
;
_journal_issue                   24
_journal_name_full               'Chemical Communications'
_journal_page_first              2728
_journal_paper_doi               10.1039/b109199a
_journal_year                    2001
_chemical_formula_moiety         'C22 H30 N6'
_chemical_formula_sum            'C22 H30 N6'
_chemical_formula_weight         378.52
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_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                 96.3540(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.3990(2)
_cell_length_b                   12.8130(2)
_cell_length_c                   12.5250(2)
_cell_measurement_reflns_used    27316
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      38.60
_cell_measurement_theta_min      1.65
_cell_volume                     1977.60(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0270
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27316
_diffrn_reflns_theta_full        38.60
_diffrn_reflns_theta_max         38.60
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.94
_exptl_crystal_size_mid          0.68
_exptl_crystal_size_min          0.60
_refine_diff_density_max         0.538
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         11105
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0460
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0520P)^2^+0.6176P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1138
_refine_ls_wR_factor_ref         0.1260
_reflns_number_gt                9522
_reflns_number_total             11105
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b109199a.txt
_cod_data_source_block           rt457
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7125538