Dithiocyanatobis[4,4,5,5-tetramethyl-2-(4-pyridyl-κ<i>N</i>)-1<i>H</i>-imidazoline-1-oxyl]zinc(II)
Fettouhi, Mohammed; Acta Crystallographica Section C 56 (2000) e495–e496; doi:10.1107/S010827010001341X

data_2011548
_publ_section_title
Dithiocyanatobis[4,4,5,5-tetramethyl-2-(4-pyridyl-\k<i>N</i>)-1<i>H</i>-imidazoline-1-oxyl]zinc(II)
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e495
_journal_page_last               e496
_journal_paper_doi               10.1107/S010827010001341X
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Zn(C~12~H~16~N~3~O)~2~(NCS)~2~]'
_chemical_formula_moiety         'C26 H32 N8 O2 S2 Zn'
_chemical_formula_sum            'C26 H32 N8 O2 S2 Zn'
_chemical_formula_weight         618.09
_chemical_name_systematic
;
Bis(2-(4-pyridyl)-4,4,5,5-
tetramethylimidazoline-1-oxyl)Zinc(II) dithiocyanate.
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 95.302(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.1103(2)
_cell_length_b                   20.6990(10)
_cell_length_c                   11.7877(5)
_cell_measurement_reflns_used    12252
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.878
_cell_measurement_theta_min      1.018
_cell_volume                     1484.50(11)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1999) '
_computing_data_reduction        DENZO-SMN
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .991
_diffrn_measured_fraction_theta_max .991
_diffrn_measurement_device_type  'Nonius KappaCCD'
_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     .71073
_diffrn_reflns_av_R_equivalents  .0524
_diffrn_reflns_av_sigmaI/netI    .0500
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13554
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         1.73
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.006
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             644
_exptl_crystal_size_max          .12
_exptl_crystal_size_mid          .05
_exptl_crystal_size_min          .04
_refine_diff_density_max         .230
_refine_diff_density_min         -.354
_refine_ls_extinction_coef       .0098(15)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3614
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          .075
_refine_ls_R_factor_gt           .043
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0538P)^2^+0.2948P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .117
_reflns_number_gt                2469
_reflns_number_total             3614
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0408.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               2011548
_cod_database_fobs_code          2011548