Bis{4-bromo-2-[3-(cyclohexylamino)propyliminomethyl]phenolato}dithiocyanatonickel(II)
Yong-Qing Su; Ping Wang; Yong-Fu He; Li-Mei Liu; Acta Crystallographica Section E 62 (2006) m2673–m2675; doi:10.1107/S1600536806037706

data_2210792
_publ_section_title
Bis{4-bromo-2-[3-(cyclohexylamino)propyliminomethyl]phenolato}dithiocyanatonickel(II)
_journal_coeditor_code           SJ2126
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2673
_journal_page_last               m2675
_journal_paper_doi               10.1107/S1600536806037706
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Ni (N1 C1 S1)2 (C16 H23 Br1 N2 O1)2]'
_chemical_formula_moiety         'C34 H46 Br2 N6 Ni O2 S2'
_chemical_formula_sum            'C34 H46 Br2 N6 Ni O2 S2'
_chemical_formula_weight         853.42
_chemical_name_systematic
;
Bis{4-bromo-2-[3-
(cyclohexylamino)propyliminomethyl]phenolato}dithiocyanatonickel(II)
;
_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                112.089(4)
_cell_angle_beta                 92.535(4)
_cell_angle_gamma                90.422(4)
_cell_formula_units_Z            1
_cell_length_a                   7.623(2)
_cell_length_b                   10.732(2)
_cell_length_c                   13.036(3)
_cell_measurement_reflns_used    897
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.8
_cell_measurement_theta_min      2.4
_cell_volume                     986.9(4)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker SMART 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  0.0888
_diffrn_reflns_av_sigmaI/netI    0.1811
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8527
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.69
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.658
_exptl_absorpt_correction_T_max  0.9488
_exptl_absorpt_correction_T_min  0.7959
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             438
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.523
_refine_diff_density_min         -0.417
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         4360
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.956
_refine_ls_R_factor_all          0.1811
_refine_ls_R_factor_gt           0.0805
_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^)+(0.037P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1226
_refine_ls_wR_factor_ref         0.1543
_reflns_number_gt                1995
_reflns_number_total             4360
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2126.cif
_cod_data_source_block           I
_cod_original_cell_volume        987.0(4)
_cod_database_code               2210792
_cod_database_fobs_code          2210792