The influence of the boat-to-chair conversion on the demetallation of the nickel(II) complex of an open-chain tetramine containing a piperazine fragment.
Boiocchi, Massimo; Bonizzoni, Marco; Fabbrizzi, Luigi; Foti, Francesco; Licchelli, Maurizio; Taglietti, Angelo; Zema, Michele; Dalton transactions (Cambridge, England : 2003)  (2004) 653–658; doi:10.1039/b312980b

data_7013713
_publ_section_title
;
 The influence of the boat-to-chair conversion on the demetallation of
 the nickel(II) complex of an open-chain tetramine containing a
 piperazine fragment.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              653
_journal_page_last               658
_journal_paper_doi               10.1039/b312980b
_journal_year                    2004
_chemical_formula_moiety         'C10 H24 N4 Ni, 2(Cl O4)'
_chemical_formula_sum            'C10 H24 Cl2 N4 Ni O8'
_chemical_formula_weight         457.92
_chemical_name_systematic
;
3-(4-butylpiperazin-1-yl)-propylamine-nickel(II)-diperchlorate
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.4256(22)
_cell_length_b                   15.3904(23)
_cell_length_c                   16.1714(24)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      10
_cell_volume                     3590.3(9)
_computing_cell_refinement       'SAINT (Bruker-Axs Inc.)'
_computing_data_collection       'SMART (Bruker-Axs Inc.)'
_computing_data_reduction        'SAINT (Bruker-Axs Inc.)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farruggia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al, 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker-Axs Smart-Apex CCD'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0215
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            22120
_diffrn_reflns_theta_full        29.97
_diffrn_reflns_theta_max         29.97
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    1.425
_exptl_absorpt_correction_T_max  0.762
_exptl_absorpt_correction_T_min  0.669
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.772
_refine_diff_density_min         -0.744
_refine_diff_density_rms         0.141
_refine_ls_extinction_coef       0.00055(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         5098
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0643
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0854P)^2^+6.0954P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1721
_refine_ls_wR_factor_ref         0.1850
_reflns_number_gt                3885
_reflns_number_total             5098
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b312980b.txt
_cod_data_source_block           NiCLO4
_cod_original_cell_volume        3590.3(8)
_cod_database_code               7013713