[Tris(2-aminoethyl)amine-κ^3^<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>'''](<small>L</small>-tyrosinato-κ^2^<i>N</i>,<i>O</i>)nickel(II) iodide dihydrate
Yamei Pei; Li Wang; Acta Crystallographica Section E 62 (2006) m1668–m1670; doi:10.1107/S160053680602366X

data_2209606
_publ_section_title
;[Tris(2-aminoethyl)amine-\k^3^<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>'''](<small>L</small>-tyrosinato-\k^2^<i>N</i>,<i>O</i>)nickel(II)
 iodide dihydrate
;
_journal_coeditor_code           LH2102
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1668
_journal_page_last               m1670
_journal_paper_doi               10.1107/S160053680602366X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Ni (C9 H10 N O3) (C6 H18 N4)] I, 2H2 O'
_chemical_formula_moiety         'C15 H28 N5 Ni O3 +, I -,  2H2 O'
_chemical_formula_sum            'C15 H32 I N5 Ni O5'
_chemical_formula_weight         548.05
_chemical_name_common            'C30 H64 N10 O10 Ni2 I2'
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 99.415(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.2197(14)
_cell_length_b                   10.3097(14)
_cell_length_c                   10.2801(14)
_cell_measurement_reflns_used    4464
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.15
_cell_measurement_theta_min      2.61
_cell_volume                     1068.5(3)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_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 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0691
_diffrn_reflns_av_sigmaI/netI    0.0565
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6707
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.01
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.387
_exptl_absorpt_correction_T_max  0.7963
_exptl_absorpt_correction_T_min  0.6468
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.742
_refine_diff_density_min         -0.668
_refine_ls_abs_structure_details 'Flack (1983), 1697 Friedels'
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4255
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0373
_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^)+(0.065P)^2^+0.0892P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1003
_refine_ls_wR_factor_ref         0.1058
_reflns_number_gt                4056
_reflns_number_total             4255
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2102.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2209606
_cod_database_fobs_code          2209606