(<small>DL</small>-Methioninato-κ^2^<i>N</i>,<i>O</i>)(2,2',2''-triaminotriethylamine-κ^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''')nickel(II) perchlorate dihydrate
Hai-Qiong Yu,; Ya-Mei Pei; Zhi-Gang Liu; Acta Crystallographica Section E 63 (2007) m1015–m1016; doi:10.1107/S1600536806051804

data_2212909
_publ_section_title
;(<small>DL</small>-Methioninato-\k^2^<i>N</i>,<i>O</i>)(2,2',2''-triaminotriethylamine-\k^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''')nickel(II)
 perchlorate dihydrate
;
_journal_coeditor_code           HG2118
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1015
_journal_page_last               m1016
_journal_paper_doi               10.1107/S1600536806051804
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ni (C5 H10 N O2 S) (C6 H18 N4)] Cl O4, 2H2 O'
_chemical_formula_moiety         'C11 H28 N5 Ni O2 S +, Cl O4 -, 2(H2 O)'
_chemical_formula_sum            'C11 H32 Cl N5 Ni O8 S'
_chemical_formula_weight         488.64
_chemical_name_systematic
;
(dL-Methioninato-\k^2^N,O)(2,2',2''-triaminotriethylamine-
\k^4^N,N',N'',N''')nickel(II) perchlorate dihydrate
;
_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   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                   11.2597(13)
_cell_length_b                   18.703(2)
_cell_length_c                   19.849(2)
_cell_measurement_reflns_used    9526
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.09
_cell_measurement_theta_min      1.83
_cell_volume                     4180.0(8)
_computing_cell_refinement       'SAINT (Bruker, 1997'
_computing_data_collection       'SMART (Bruker 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_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  0.0291
_diffrn_reflns_av_sigmaI/netI    0.0285
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            21117
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.05
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.203
_exptl_absorpt_correction_T_max  0.8793
_exptl_absorpt_correction_T_min  0.8100
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.419
_refine_diff_density_min         -1.013
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3670
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0680
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0889P)^2^+16.6077P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1813
_refine_ls_wR_factor_ref         0.1898
_reflns_number_gt                3199
_reflns_number_total             3670
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2118.cif
_cod_data_source_block           I
_cod_original_cell_volume        4180.1(8)
_cod_database_code               2212909
_cod_database_fobs_code          2212909