<i>trans</i>-{1,8-Bis[(<i>R</i>)-α-methylbenzyl]-1,3,6,8,10,13-hexaazacyclotetradecane}dithiocyanatonickel(II)
Shin, Jong Won; Min, Kil Sik; Acta Crystallographica Section E 65 (2009) m234–; doi:10.1107/S1600536809002700

data_2220765
_publ_section_title
<i>trans</i>-{1,8-Bis[(<i>R</i>)-\a-methylbenzyl]-1,3,6,8,10,13-hexaazacyclotetradecane}dithiocyanatonickel(II)
_journal_coeditor_code           EZ2157
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m234
_journal_paper_doi               10.1107/S1600536809002700
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Ni (N C S)2 (C24 H38 N6)]'
_chemical_formula_moiety         'C26 H38 N8 Ni S2'
_chemical_formula_sum            'C26 H38 N8 Ni S2'
_chemical_formula_weight         585.47
_chemical_name_systematic
;
<i>trans</i>-{1,8-Bis[(<i>R</i>)-\a-methylbenzyl]-1,3,6,8,10,13-
hexaazacyclotetradecane}dithiocyanatonickel(II)
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.5313(5)
_cell_length_b                   15.3141(10)
_cell_length_c                   44.004(3)
_cell_measurement_reflns_used    6933
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      22.79
_cell_measurement_theta_min      2.56
_cell_volume                     5749.1(6)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       '\f and \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  0.1032
_diffrn_reflns_av_sigmaI/netI    0.1374
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -58
_diffrn_reflns_number            43415
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         0.93
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.851
_exptl_absorpt_correction_T_max  0.873
_exptl_absorpt_correction_T_min  0.679
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2480
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.812
_refine_diff_density_min         -0.934
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -0.004(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     668
_refine_ls_number_reflns         14300
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1332
_refine_ls_R_factor_gt           0.0571
_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^)+(0.0358P)^2^+2.5654P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1088
_refine_ls_wR_factor_ref         0.1491
_reflns_number_gt                8093
_reflns_number_total             14300
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ez2157.cif
_cod_data_source_block           I
_cod_database_code               2220765
_cod_database_fobs_code          2220765