Bis{2,4-dibromo-6-[3-(cyclohexylammonio)propyliminomethyl]phenolato-κ^2^<i>N</i>,<i>O</i>}bis(thiocyanato-κ<i>N</i>)nickel(II) methanol disolvate
Min Liu; Wen-Bing Yuan; Hong-Wu Xu; Qi Zhang; Jin-Xia Li; Acta Crystallographica Section E 63 (2007) m2376–m2376; doi:10.1107/S1600536807040238

data_2215270
_publ_section_title
;Bis{2,4-dibromo-6-[3-(cyclohexylammonio)propyliminomethyl]phenolato-\k^2^<i>N</i>,<i>O</i>}bis(thiocyanato-\k<i>N</i>)nickel(II)
 methanol disolvate
;
_journal_coeditor_code           SJ2329
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2376
_journal_page_last               m2376
_journal_paper_doi               10.1107/S1600536807040238
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ni (N C S)2 (C16 H22 Br2 N2 O)2], 2C H4 O'
_chemical_formula_moiety         'C34 H44 Br4 N6 Ni O2 S2 , 2C H4 O'
_chemical_formula_sum            'C36 H52 Br4 N6 Ni O4 S2'
_chemical_formula_weight         1075.31
_chemical_name_systematic
;
Bis{2,4-dibromo-6-[3-(cyclohexylammonio)propyliminomethyl]phenolato-
\k^2^N,O}bis(thiocyanato-\kN)nickel(II) methanol disolvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                108.28(3)
_cell_angle_beta                 104.21(3)
_cell_angle_gamma                100.80(3)
_cell_formula_units_Z            1
_cell_length_a                   9.3410(19)
_cell_length_b                   10.957(2)
_cell_length_c                   12.210(2)
_cell_measurement_reflns_used    1932
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.9
_cell_measurement_theta_min      2.3
_cell_volume                     1101.8(5)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker SMART 1000 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  0.0329
_diffrn_reflns_av_sigmaI/netI    0.0645
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8978
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.86
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.205
_exptl_absorpt_correction_T_max  0.4581
_exptl_absorpt_correction_T_min  0.3965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             542
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.597
_refine_diff_density_min         -0.324
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         4504
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0445
_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^)+(0.048P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0931
_refine_ls_wR_factor_ref         0.1071
_reflns_number_gt                2992
_reflns_number_total             4504
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2329.cif
_cod_data_source_block           I
_cod_original_cell_volume        1101.8(4)
_cod_database_code               2215270
_cod_database_fobs_code          2215270