(2-{[2-(2-Aminoethylamino)ethyl]iminomethyl}phenolato)nickel(II) chloride dihydrate
Wang, Dong'e; Acta Crystallographica Section E 67 (2011) m38–; doi:10.1107/S1600536810050026

data_2228802
_publ_section_title
;
 (2-{[2-(2-Aminoethylamino)ethyl]iminomethyl}phenolato)nickel(II)
 chloride dihydrate
;
_journal_coeditor_code           LH5172
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m38
_journal_paper_doi               10.1107/S1600536810050026
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Ni (C11 H16 N3 O)] Cl, 2H2 O'
_chemical_formula_moiety         'C11 H16 N3 Ni O +, Cl -, 2(H2 O)'
_chemical_formula_sum            'C11 H20 Cl N3 Ni O3'
_chemical_formula_weight         336.46
_chemical_name_systematic
;
(2-{[2-(2-Aminoethylamino)ethyl]iminomethyl}phenolato)nickel(II) chloride
dihydrate
;
_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                 96.699(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.1062(16)
_cell_length_b                   11.6685(19)
_cell_length_c                   17.677(2)
_cell_measurement_reflns_used    1489
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      19.54
_cell_measurement_theta_min      1.73
_cell_volume                     1455.7(4)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX I CCD area-detector'
_diffrn_measurement_method       '0.3\% wide \w exposures'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine focus sealed Siemens Mo tube'
_diffrn_radiation_type           'Mo k\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0994
_diffrn_reflns_av_sigmaI/netI    0.0856
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13581
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    1.523
_exptl_absorpt_correction_T_max  0.863
_exptl_absorpt_correction_T_min  0.783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.407
_refine_diff_density_min         -0.670
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         2565
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.162
_refine_ls_R_factor_all          0.1231
_refine_ls_R_factor_gt           0.0794
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0551P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1371
_refine_ls_wR_factor_ref         0.1523
_reflns_number_gt                1860
_reflns_number_total             2565
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5172.cif
_cod_data_source_block           I
_cod_original_cell_volume        1455.8(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2228802
_cod_database_fobs_code          2228802