Di-μ-thiocyanato-κ^4^<i>N</i>:<i>N</i>-bis({2,4-dibromo-6-[2-(methylamino)ethyliminomethyl]phenolato-κ^3^<i>N</i>,<i>N</i>',<i>O</i>}nickel(II))
Hong-Wei Lin; Acta Crystallographica Section E 64 (2008) m295–m295; doi:10.1107/S1600536807068146

data_2217637
_publ_section_title
Di-\m-thiocyanato-\k^4^<i>N</i>:<i>N</i>-bis({2,4-dibromo-6-[2-(methylamino)ethyliminomethyl]phenolato-\k^3^<i>N</i>,<i>N</i>',<i>O</i>}nickel(II))
_journal_coeditor_code           RN2034
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m295
_journal_page_last               m295
_journal_paper_doi               10.1107/S1600536807068146
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Ni2 (C10 H11 Br2 N2 O)2 (N C S)2]'
_chemical_formula_moiety         'C11 H11 Br2 N3 Ni O S'
_chemical_formula_sum            'C11 H11 Br2 N3 Ni O S'
_chemical_formula_weight         451.82
_chemical_name_systematic
;
Di-\m-thiocyanato-\k^4^N:N-bis({2,4-dibromo-6-[2-
(methylamino)ethyliminomethyl]phenolato-\k^3^N,N',O}nickel(II))
;
_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                 100.71(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.2040(18)
_cell_length_b                   19.833(4)
_cell_length_c                   16.319(3)
_cell_measurement_reflns_used    1344
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.5
_cell_measurement_theta_min      2.4
_cell_volume                     2927.0(10)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  'SHELXTL (Bruker, 2000)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_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  0.1389
_diffrn_reflns_av_sigmaI/netI    0.1784
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25095
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    6.922
_exptl_absorpt_correction_T_max  0.1784
_exptl_absorpt_correction_T_min  0.1548
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    2.051
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.648
_refine_diff_density_min         -0.771
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.939
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         6938
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.939
_refine_ls_R_factor_all          0.2026
_refine_ls_R_factor_gt           0.0660
_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^)+(0.0506P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1128
_refine_ls_wR_factor_ref         0.1505
_reflns_number_gt                2858
_reflns_number_total             6938
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rn2034.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P2 1/n'
_cod_database_code               2217637
_cod_database_fobs_code          2217637