[(1-Azulenyl)methanethiolato-κ<i>S</i>](1,4,8,12-tetraazacyclopentadecane-κ^4^<i>N</i>)zinc(II) perchlorate
Görls, Helmar; Johannes Notni; Anders, Ernst; Acta Crystallographica Section E 64 (2008) m203–m203; doi:10.1107/S1600536807047514

data_2217127
_publ_section_title
;[(1-Azulenyl)methanethiolato-\k<i>S</i>](1,4,8,12-tetraazacyclopentadecane-\k^4^<i>N</i>)zinc(II)
 perchlorate
;
_journal_coeditor_code           HY2083
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m203
_journal_page_last               m203
_journal_paper_doi               10.1107/S1600536807047514
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Zn (C11 H26 N4) (C11 H9 S)] Cl O4'
_chemical_formula_moiety         'C22 H35 N4 S Zn +, Cl O4 -'
_chemical_formula_sum            'C22 H35 Cl N4 O4 S Zn'
_chemical_formula_weight         552.42
_chemical_name_systematic
;
[(1-Azulenyl)methanethiolato-\kS](1,4,8,12-tetraazacyclopentadecane-\
\k^4^N)zinc(II) perchlorate
;
_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            4
_cell_length_a                   8.07950(10)
_cell_length_b                   13.7163(3)
_cell_length_c                   23.0913(5)
_cell_measurement_reflns_used    18270
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.31
_cell_volume                     2559.00(8)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'DENZO (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SHELXTL (Siemens, 1990)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_av_sigmaI/netI    0.0448
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            18270
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    1.181
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.731
_refine_diff_density_min         -0.647
_refine_ls_abs_structure_details 'Flack (1983), 2541 Friedel pairs'
_refine_ls_abs_structure_Flack   0.002(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         5858
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0493
_refine_ls_shift/su_max          0.038
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0822P)^2^+1.0799P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1291
_refine_ls_wR_factor_ref         0.1376
_reflns_number_gt                4978
_reflns_number_total             5858
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2083.cif
_cod_data_source_block           I
_cod_database_code               2217127
_cod_database_fobs_code          2217127