Bis{1-[bis(2-aminoethyl)amino]propan-2-ol}nickel(II) bis(perchlorate)
Qian, Bao-Hua; Zhang, Zhen-Ming; Lu, Lu-De; Yang, Xu-Jie; Wang, Xin; Acta Crystallographica Section E 63 (2007) m2754–m2754; doi:10.1107/S1600536807050386

data_2215883
_publ_section_title
;
 Bis{1-[bis(2-aminoethyl)amino]propan-2-ol}nickel(II) bis(perchlorate)
;
_journal_coeditor_code           DN2243
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2754
_journal_page_last               m2754
_journal_paper_doi               10.1107/S1600536807050386
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ni (C7 H19 N3 O)2] (Cl O4)2'
_chemical_formula_moiety         'C14 H38 N6 Ni O2 2+, 2(Cl O4 -)'
_chemical_formula_sum            'C14 H38 Cl2 N6 Ni O10'
_chemical_formula_weight         580.11
_chemical_name_systematic
;
Bis{1-[bis(2-aminoethyl)amino]propan-2-ol}nickel(II) bis(perchlorate)
;
_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'
_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                 106.442(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.915(3)
_cell_length_b                   17.243(6)
_cell_length_c                   9.127(3)
_cell_measurement_reflns_used    2626
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.868
_cell_measurement_theta_min      2.363
_cell_volume                     1194.7(7)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996),
ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2003)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       '\f and \w'
_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  0.0442
_diffrn_reflns_av_sigmaI/netI    0.0529
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7286
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         28.40
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    1.097
_exptl_absorpt_correction_T_max  0.8270
_exptl_absorpt_correction_T_min  0.5495
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.54
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.944
_refine_diff_density_min         -0.622
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2796
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0782
_refine_ls_R_factor_gt           0.0565
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0867P)^2^+1.1111P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1511
_refine_ls_wR_factor_ref         0.1666
_reflns_number_gt                2060
_reflns_number_total             2796
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2243.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1194.6(7)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2215883
_cod_database_fobs_code          2215883