<i>C</i>-<i>meso</i>-(3,5,7,7,10,12,12,14-Octamethyl-1,4,8,11-tetraazacyclotetradeca-4,11-diene)nickel(II) bis(thiocyanate)
Neil F. Curtis; Rebekah Pawley; Ward T. Robinson; Acta Crystallographica Section E 62 (2006) m80–m82; doi:10.1107/S160053680504078X

data_2207780
_publ_section_title
;<i>C</i>-<i>meso</i>-(3,5,7,7,10,12,12,14-Octamethyl-1,4,8,11-tetraazacyclotetradeca-4,11-diene)nickel(II)
 bis(thiocyanate)
;
_journal_coeditor_code           HG6270
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m80
_journal_page_last               m82
_journal_paper_doi               10.1107/S160053680504078X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Ni (C18 H36 N4)] (N C S)2'
_chemical_formula_moiety         'C18 H36 N4 Ni 2+, 2C N S -'
_chemical_formula_sum            'C20 H36 N6 Ni S2'
_chemical_formula_weight         483.38
_chemical_name_systematic
;
(1RS,3SR,8SR,10RS-3,5,7,7,10,12,12,14-octamethyl-1,4,8,11-
tetraazacyclotetradeca-4,11-diene-\k^4^N^1,4,8,11^)nickel(II)
bis(thiocyanate)
;
_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           SHELXL-97
_cell_angle_alpha                69.9170(10)
_cell_angle_beta                 86.8520(10)
_cell_angle_gamma                88.9650(10)
_cell_formula_units_Z            1
_cell_length_a                   7.3383(6)
_cell_length_b                   8.0955(6)
_cell_length_c                   10.2042(8)
_cell_measurement_reflns_used    2683
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.78
_cell_volume                     568.48(8)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3.2 (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.862
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_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  0.0080
_diffrn_reflns_av_sigmaI/netI    0.0159
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3335
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.42
_diffrn_reflns_theta_min         2.13
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.056
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             258
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.384
_refine_diff_density_min         -0.254
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         2472
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0242
_refine_ls_R_factor_gt           0.0234
_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^)+(0.0311P)^2^+0.291P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0600
_refine_ls_wR_factor_ref         0.0607
_reflns_number_gt                2393
_reflns_number_total             2472
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg6270.cif
_cod_data_source_block           I
_cod_database_code               2207780
_cod_database_fobs_code          2207780