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_7010402
_publ_section_title
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 Inter- and intra-molecular pathways in polyamine synthesis from
 diamines&#x200A;&#x2020;
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_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 H50 Cu2 N12 O15'
_chemical_formula_weight         789.75
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   'difference Fourier'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   'difference Fourier'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            8
_cell_length_a                   22.843(9)
_cell_length_b                   18.422(6)
_cell_length_c                   15.489(5)
_cell_measurement_reflns_used    8
_cell_measurement_temperature    293
_cell_measurement_theta_max      17.65
_cell_measurement_theta_min      17.65
_cell_volume                     6518(4)
_computing_cell_refinement       'Enraf Nonius software'
_computing_data_collection       'Enraf Nonius software'
_computing_data_reduction        xtal
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  xtal
_computing_structure_solution    xtal
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type
;
     CAD4 diffractometer
;
_diffrn_measurement_method       '2\q-\w scans'
_diffrn_radiation_detector       'single counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .082
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9636
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         8
_exptl_absorpt_coefficient_mu    1.39
_exptl_absorpt_correction_T_max  .69
_exptl_absorpt_correction_T_min  .53
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
 XTAL absorb                 
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_description       block
_exptl_crystal_F_000             3312
_exptl_crystal_size_max          .95
_exptl_crystal_size_mid          .35
_exptl_crystal_size_min          .23
_refine_diff_density_max         .79
_refine_diff_density_min         -.53
_refine_ls_goodness_of_fit_all   1.383
_refine_ls_goodness_of_fit_ref   1.486
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     601
_refine_ls_number_reflns         3810
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .0789
_refine_ls_R_factor_gt           .0494
_refine_ls_shift/su_max          .084
_refine_ls_shift/su_mean         .0019
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .0715
_refine_ls_wR_factor_ref         .0611
_reflns_limit_h_max              27
_reflns_limit_h_min              0
_reflns_limit_k_max              21
_reflns_limit_k_min              0
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                3810
_reflns_number_observed          3810
_reflns_number_total             5735
_reflns_threshold_expression     'I    > 2.00 sig(I   )'
_cod_data_source_file            b008452m.txt
_cod_data_source_block           cuykno
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'direct methods' was changed to
'direct'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_sg_symbol_Hall     -p_2ac_2ab
_cod_original_sg_symbol_H-M      P_b_c_a
_cod_database_code               7010402