Bis(thiocyanato-κ<i>N</i>)[tris(2-pyridylmethyl)amine-κ^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''']nickel(II) methanol hemisolvate
Randeniya, Sajini R.; Norman, Richard E.; Acta Crystallographica Section E 65 (2009) m771–; doi:10.1107/S1600536809021722

data_2222403
_publ_section_title
;Bis(thiocyanato-\k<i>N</i>)[tris(2-pyridylmethyl)amine-\k^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''']nickel(II)
 methanol hemisolvate
;
_journal_coeditor_code           NC2147
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m771
_journal_paper_doi               10.1107/S1600536809021722
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Ni (N C S)2 (C18 H18 N4)], 0.5C H4 O'
_chemical_formula_moiety         'C20 H18 N6 Ni S2, 0.5(C H4 O)'
_chemical_formula_sum            'C20.5 H20 N6 Ni O0.5 S2'
_chemical_formula_weight         481.26
_chemical_name_systematic
;
Bis(thiocyanato-\k<i>N</i>)[tris(2-pyridylmethyl)amine-
\k^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''']nickel(II) methanol
hemisolvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                73.415(9)
_cell_angle_beta                 87.517(12)
_cell_angle_gamma                76.205(10)
_cell_formula_units_Z            4
_cell_length_a                   9.4820(10)
_cell_length_b                   15.523(3)
_cell_length_c                   15.839(3)
_cell_measurement_reflns_used    8223
_cell_measurement_temperature    90
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      2.5
_cell_volume                     2169.1(6)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material
'TEXSAN for Windows (Molecular Structure Corporation, 1999)'
_computing_structure_refinement
'TEXSAN for Windows (Molecular Structure Corporation, 1999)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1993)'
_diffrn_ambient_temperature      90
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device
'Nonius KappaCCD with an Oxford Cryosystems Cryostream cooler'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.04940
_diffrn_reflns_av_sigmaI/netI    0.097
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16372
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        26.06
_diffrn_reflns_theta_max         26.06
_diffrn_reflns_theta_min         2.56
_exptl_absorpt_coefficient_mu    1.109
_exptl_absorpt_correction_T_max  0.957
_exptl_absorpt_correction_T_min  0.799
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_description       needle
_exptl_crystal_F_000             996.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.296
_refine_diff_density_min         -0.653
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.9130
_refine_ls_goodness_of_fit_ref   0.9911
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     541
_refine_ls_number_reflns         5290
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0907
_refine_ls_R_factor_gt           0.0751
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.00
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.0025|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.1620
_refine_ls_wR_factor_ref         0.1365
_reflns_number_gt                5290
_reflns_number_total             8526
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            nc2147.cif
_cod_data_source_block           I
_cod_original_cell_volume        2169.2(7)
_cod_original_formula_sum        'C20.5 H20 N6 Ni1 O0.5 S2'
_cod_database_code               2222403