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_7010404
_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            'C13 H32 Cl Cu F6 N5 O3.5 P'
_chemical_formula_weight         558.39
_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                90.00000
_cell_angle_beta                 96.038(2)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   6.5904(8)
_cell_length_b                   17.471(2)
_cell_length_c                   19.014(2)
_cell_measurement_reflns_used    2975
_cell_measurement_temperature    153
_cell_measurement_theta_max      22.4
_cell_measurement_theta_min      3.4
_cell_volume                     2177.1(4)
_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      153
_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  .055
_diffrn_reflns_av_sigmaI/netI    .125
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            21705
_diffrn_reflns_theta_max         29.25
_diffrn_reflns_theta_min         1.59
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.278
_exptl_absorpt_correction_T_max  .928
_exptl_absorpt_correction_T_min  .757
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_description       frames
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          .15
_exptl_crystal_size_mid          .1
_exptl_crystal_size_min          .06
_refine_diff_density_max         .731
_refine_diff_density_min         -.614
_refine_ls_goodness_of_fit_all   1.183
_refine_ls_goodness_of_fit_ref   1.35
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     325
_refine_ls_number_reflns         3592
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .092
_refine_ls_R_factor_gt           .051
_refine_ls_shift/su_max          .062
_refine_ls_shift/su_mean         .003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .062
_refine_ls_wR_factor_ref         .056
_reflns_d_resolution_high        .727
_reflns_d_resolution_low         12.799
_reflns_Friedel_coverage         0
_reflns_limit_h_max              8
_reflns_limit_h_min              0
_reflns_limit_k_max              24
_reflns_limit_k_min              0
_reflns_limit_l_max              25
_reflns_limit_l_min              -25
_reflns_number_gt                3592
_reflns_number_total             5523
_reflns_threshold_expression     'F    > 4.00 sig(F   )'
_cod_data_source_file            b008452m.txt
_cod_data_source_block           yk24pf
_cod_original_sg_symbol_Hall     -p_2yn
_cod_original_sg_symbol_H-M      P_1_21/n_1
_cod_original_formula_sum        'C13 H32 Cl1 Cu1 F6 N5 O3.5 P1'
_cod_database_code               7010404