Bis{μ-1-[bis(3-aminopropyl)amino]propan-2-olato}zinc(II) bis(perchlorate)
Zhenming Zhang; Gao Jian; Daqi Wang; Tongtao Xu; Acta Crystallographica Section E 62 (2006) m3412–m3413; doi:10.1107/S1600536806048276

data_2211301
_publ_section_title
;
 Bis{\m-1-[bis(3-aminopropyl)amino]propan-2-olato}zinc(II)
 bis(perchlorate)
;
_journal_coeditor_code           BI2105
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3412
_journal_page_last               m3413
_journal_paper_doi               10.1107/S1600536806048276
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Zn2(C9 H22 N3 O)2](Cl O4)2'
_chemical_formula_moiety         'C18 H44 N6 O2 Zn2, 2(Cl O4)'
_chemical_formula_sum            'C18 H44 Cl2 N6 O10 Zn2'
_chemical_formula_weight         706.23
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.228(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.961(5)
_cell_length_b                   15.255(10)
_cell_length_c                   12.128(8)
_cell_measurement_reflns_used    1228
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.00
_cell_measurement_theta_min      2.16
_cell_volume                     1457.7(16)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.1561
_diffrn_reflns_av_sigmaI/netI    0.1672
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7190
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.16
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.887
_exptl_absorpt_correction_T_max  0.849
_exptl_absorpt_correction_T_min  0.660
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.464
_refine_diff_density_min         -0.441
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2543
_refine_ls_number_restraints     187
_refine_ls_restrained_S_all      0.955
_refine_ls_R_factor_all          0.1300
_refine_ls_R_factor_gt           0.0539
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'calc w=1/[\s^2^(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.0981
_reflns_number_gt                1294
_reflns_number_total             2543
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi2105.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2211301
_cod_database_fobs_code          2211301