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_7010393
_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            'C18 H48 Cl4 Cu2 N8 O16'
_chemical_formula_weight         901.53
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.634(2)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   13.8870(10)
_cell_length_b                   9.2532(9)
_cell_length_c                   27.778(3)
_cell_measurement_reflns_used    6602
_cell_measurement_temperature    293
_cell_measurement_theta_max      26
_cell_measurement_theta_min      2
_cell_volume                     3569.2(6)
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_data_reduction        'xtal ADDREF SORTRF'
_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_type
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_detector       'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0233
_diffrn_reflns_av_sigmaI/netI    .055
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            40411
_diffrn_reflns_theta_max         28.98
_diffrn_reflns_theta_min         1.47
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.567
_exptl_absorpt_correction_T_max  .901
_exptl_absorpt_correction_T_min  .631
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            red-purple
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_description       rhomboid
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         .876
_refine_diff_density_min         -.67
_refine_ls_extinction_coef       2379(522)
_refine_ls_extinction_expression 'Eq22 p292 "Cryst. Comp." Munksgaard 1970'
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_all   2.004
_refine_ls_goodness_of_fit_ref   2.256
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     653
_refine_ls_number_reflns         6577
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .071
_refine_ls_R_factor_gt           .052
_refine_ls_shift/su_max          .057
_refine_ls_shift/su_mean         .002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .072
_refine_ls_wR_factor_ref         .069
_reflns_d_resolution_high        .734
_reflns_d_resolution_low         13.85
_reflns_Friedel_coverage         0
_reflns_limit_h_max              18
_reflns_limit_h_min              0
_reflns_limit_k_max              12
_reflns_limit_k_min              0
_reflns_limit_l_max              37
_reflns_limit_l_min              -36
_reflns_number_gt                6577
_reflns_number_total             8745
_reflns_threshold_expression     'F    > 4.00 sig(F   )'
_cod_data_source_file            b008452m.txt
_cod_data_source_block           ykcun4
_cod_original_sg_symbol_Hall     -p_2ybc
_cod_original_sg_symbol_H-M      p_1_21/c_1
_cod_database_code               7010393