Inter- and intra-molecular pathways in polyamine synthesis from diamines †
Choi, Min-Ho; Kim, Bok Jo; Kim, Il-Chool; Kim, Seo-Hyang; Kim, Yang; Harrowfield, Jack M.; Lee, Man-Kil; Mocerino, Mauro; Rukmini, Elisabeth; Skelton, Brian W.; White, Allan H.; Journal of the Chemical Society, Dalton Transactions  (2001) 707–; doi:10.1039/b008452m

data_7010401
_publ_section_title
;
 Inter- and intra-molecular pathways in polyamine synthesis from
 diamines&#x200A;&#x2020;
;
_journal_issue                   5
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              707
_journal_paper_doi               10.1039/b008452m
_journal_year                    2001
_chemical_formula_sum            'C17 H48 Cl4 Cu2 N8 O2'
_chemical_formula_weight         665.53
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             98-01-27
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_cell_angle_alpha                99.220(10)
_cell_angle_beta                 112.61(2)
_cell_angle_gamma                90.64(2)
_cell_formula_units_Z            2
_cell_length_a                   12.531(4)
_cell_length_b                   12.271(2)
_cell_length_c                   10.075(2)
_cell_measurement_reflns_used    18
_cell_measurement_temperature    293
_cell_measurement_theta_max      25.1
_cell_measurement_theta_min      16.1
_cell_volume                     1407.2(6)
_computing_cell_refinement       'Enraf Nonius software'
_computing_data_collection       'Enraf Nonius software'
_computing_data_reduction        xtal_DIFDAT_ABSORB_SORTRF_ADDREF
_computing_molecular_graphics    xtal
_computing_publication_material  xtal_BONDLA_CIFIO
_computing_structure_refinement  xtal_CRYLSQ
_computing_structure_solution    xtal
_diffrn_ambient_temperature      293
_diffrn_measurement_device       CAD4
_diffrn_measurement_method       '2\q-\w scans'
_diffrn_radiation_detector       'single counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  .026
_diffrn_reflns_av_sigmaI/netI    .031
_diffrn_reflns_limit_h_max       2
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7815
_diffrn_reflns_reduction_process perpendicular_monochr_Lp
_diffrn_reflns_theta_max         27.98
_diffrn_reflns_theta_min         1.69
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         8
_exptl_absorpt_coefficient_mu    1.92
_exptl_absorpt_correction_T_max  0.47
_exptl_absorpt_correction_T_min  0.28
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'XTAL absorb'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.65
_exptl_crystal_size_min          0.48
_refine_diff_density_max         .912
_refine_diff_density_min         -.535
_refine_ls_abs_structure_details none
_refine_ls_extinction_coef       1846(245)
_refine_ls_extinction_expression Eq22_p292_"Cryst._Comp."_Munksgaard_1970
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_all   2.085
_refine_ls_goodness_of_fit_ref   2.262
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     475
_refine_ls_number_reflns         5569
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          .059
_refine_ls_R_factor_gt           .047
_refine_ls_shift/su_max          .097
_refine_ls_shift/su_mean         .005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .053
_refine_ls_wR_factor_ref         .052
_reflns_d_resolution_high        .757
_reflns_d_resolution_low         12.074
_reflns_limit_h_max              16
_reflns_limit_h_min              0
_reflns_limit_k_max              16
_reflns_limit_k_min              -16
_reflns_limit_l_max              12
_reflns_limit_l_min              -13
_reflns_number_gt                5569
_reflns_number_total             6779
_reflns_threshold_expression     refl_observed_if_I____>2.000_sigma(I___)
_cod_data_source_file            b008452m.txt
_cod_data_source_block           ykcua
_cod_original_sg_symbol_Hall     -p_1
_cod_original_sg_symbol_H-M      p_-1
_cod_database_code               7010401