(Phenylmethanethiolato)(1,5,9-triazacyclododecane)zinc(II) thiocyanate
Görls, Helmar; Johannes Notni; Anders, Ernst; Acta Crystallographica Section E 63 (2007) m2556–m2556; doi:10.1107/S1600536807045096

data_2215385
_publ_section_title
;
 (Phenylmethanethiolato)(1,5,9-triazacyclododecane)zinc(II) thiocyanate
;
_journal_coeditor_code           BT2510
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2556
_journal_page_last               m2556
_journal_paper_doi               10.1107/S1600536807045096
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Zn (C7 H7 S) (C9 H21 N3 )]S C N'
_chemical_formula_moiety         'C16 H28 N3 S Zn, C N S'
_chemical_formula_sum            'C17 H28 N4 S2 Zn'
_chemical_formula_weight         417.92
_chemical_name_systematic
;
(Phenylmethanethiolato)(1,5,9-triazacyclododecane)zinc(II) thiocyanate
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-97 and XP'
_cell_angle_alpha                90.00
_cell_angle_beta                 117.777(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.6005(7)
_cell_length_b                   8.8031(4)
_cell_length_c                   16.2518(6)
_cell_measurement_temperature    183(2)
_cell_volume                     1974.72(15)
_computing_cell_refinement       'DENZO  (Otwinowski   & Minor,  1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'DENZO  (Otwinowski  & Minor,  1997)'
_computing_molecular_graphics    'SHELXTL/PC (Siemens, 1990)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '\f and \w scan'
_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  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0598
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            6436
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.75
_exptl_absorpt_coefficient_mu    1.462
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.439
_refine_ls_abs_structure_details 'Flack (1983), 1885 Friedel pairs'
_refine_ls_abs_structure_Flack   0.020(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         4132
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0300P)^2^+0.6448P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0710
_refine_ls_wR_factor_ref         0.0766
_reflns_number_gt                3636
_reflns_number_total             4132
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2510.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     C-2yc
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               2215385
_cod_database_fobs_code          2215385