Aqua{<i>N</i>,<i>N</i>-dimethyl-<i>N</i>'-[1-(2-pyridyl)ethylidene]ethane-1,2-diamine-κ^3^<i>N</i>,<i>N</i>',<i>N</i>''}bis(thiocyanato-κ<i>N</i>)nickel(II)
Suleiman Gwaram, Nura; Saharin, Siti Munirah; Khaledi, Hamid; Mohd Ali, Hapipah; Acta Crystallographica Section E 67 (2011) m513–; doi:10.1107/S1600536811011512

data_2229659
_publ_section_title
;
 Aqua{<i>N</i>,<i>N</i>-dimethyl-<i>N</i>'-[1-(2-pyridyl)ethylidene]ethane-1,2-diamine-\k^3^<i>N</i>,<i>N</i>',<i>N</i>''}bis(thiocyanato-\k<i>N</i>)nickel(II)
;
_journal_coeditor_code           GO2008
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m513
_journal_paper_doi               10.1107/S1600536811011512
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Ni (N C S)2 (C11 H17 N3) (H2 O)]'
_chemical_formula_moiety         'C13 H19 N5 Ni O S2'
_chemical_formula_structural     '((Ni)(N C S)2(C11 H17 N3)(H2 O))'
_chemical_formula_sum            'C13 H19 N5 Ni O S2'
_chemical_formula_weight         384.16
_chemical_name_systematic
;
Aqua{<i>N</i>,<i>N</i>-dimethyl-<i>N</i>'-[1-(2-pyridyl)ethylidene]ethane-1,2-\
diamine-\k^3^<i>N</i>,<i>N</i>',<i>N</i>''}bis(thiocyanato-\k<i>N</i>)nickel(II)
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 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                 99.4670(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.8404(2)
_cell_length_b                   14.2623(3)
_cell_length_c                   9.5868(2)
_cell_measurement_reflns_used    2239
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.85
_cell_measurement_theta_min      2.85
_cell_volume                     1731.75(6)
_computing_cell_refinement       'SAINT  (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0498
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7792
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    1.369
_exptl_absorpt_correction_T_max  0.8640
_exptl_absorpt_correction_T_min  0.7528
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.583
_refine_diff_density_min         -0.521
_refine_ls_abs_structure_details 'Flack (1983), 1798 Friedel pairs'
_refine_ls_abs_structure_Flack   0.020(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         3698
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0313
_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^)+(0.0313P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0681
_refine_ls_wR_factor_ref         0.0702
_reflns_number_gt                3451
_reflns_number_total             3698
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            go2008.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2229659
_cod_database_fobs_code          2229659