Bis{2-[3-(dimethylammonio)propyliminomethyl-κ<i>N</i>]-6-methoxyphenolato-κ<i>O</i>^1^}bis(thiocyanato-κ<i>N</i>)nickel(II)
Xue, Ling-Wei; Zhao, Gan-Qing; Han, Yong-Jun; Chen, Li-Hua; Peng, Qin-Long; Acta Crystallographica Section E 66 (2010) m1352–; doi:10.1107/S1600536810038298

data_2227542
_publ_section_title
;
 Bis{2-[3-(dimethylammonio)propyliminomethyl-\k<i>N</i>]-6-methoxyphenolato-\k<i>O</i>^1^}bis(thiocyanato-\k<i>N</i>)nickel(II)
;
_journal_coeditor_code           HB5649
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1352
_journal_paper_doi               10.1107/S1600536810038298
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Ni (N C S)2 (C13 H20 N2 O2)2]'
_chemical_formula_moiety         'C28 H40 N6 Ni O4 S2'
_chemical_formula_sum            'C28 H40 N6 Ni O4 S2'
_chemical_formula_weight         647.49
_chemical_name_systematic
;
Bis{2-[3-(dimethylammonio)propyliminomethyl-\k<i>N</i>]-6-methoxyphenolato-
\k<i>O</i>^1^}bis(thiocyanato-\k<i>N</i>)nickel(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 113.132(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.228(2)
_cell_length_b                   15.642(2)
_cell_length_c                   13.3912(18)
_cell_measurement_reflns_used    5211
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.2
_cell_measurement_theta_min      2.6
_cell_volume                     3125.9(7)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       \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  0.0263
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17748
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.89
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.797
_exptl_absorpt_correction_T_max  0.8569
_exptl_absorpt_correction_T_min  0.8379
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.262
_refine_diff_density_min         -0.380
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         6772
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0351
_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^)+(0.0418P)^2^+0.6160P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0810
_refine_ls_wR_factor_ref         0.0914
_reflns_number_gt                4916
_reflns_number_total             6772
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5649.cif
_cod_data_source_block           I
_cod_original_cell_volume        3126.0(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2227542
_cod_database_fobs_code          2227542