A novel metallo-organically templated pentaborate: acetato[<i>N</i>,<i>N</i>'-bis(2-aminoethyl)ethane-1,2-diamine]zinc(II) 4,4',6,6'-tetrahydroxy-2,2'-spirobi[cyclotriboroxane](1{-})
Wu, Shu-Li; Liu, Huan-Xin; Jiang, Xiao; Shao, Zhi-Dong; Liang, Yun-Xiao; Acta Crystallographica Section C 65 (2009) m308–m310; doi:10.1107/S0108270109024445

data_2017235
_publ_section_title
;
 A novel metallo-organically templated pentaborate:
 acetato[<i>N</i>,<i>N</i>'-bis(2-aminoethyl)ethane-1,2-diamine]zinc(II)
 4,4',6,6'-tetrahydroxy-2,2'-spirobi[cyclotriboroxane](1{-})
;
_journal_coeditor_code           FN3025
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m308
_journal_page_last               m310
_journal_paper_doi               10.1107/S0108270109024445
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Zn (C2 H3 O2) (C6 H18 N4)] (B5 H4 O10)'
_chemical_formula_moiety         'C8 H21 N4 O2 Zn + , H4 B5 O10 -'
_chemical_formula_sum            'C8 H25 B5 N4 O12 Zn'
_chemical_formula_weight         488.74
_chemical_name_systematic
;
acetato[<i>N</i>,<i>N</i>'-bis(2-aminoethyl)ethane-1,2-diamine]zinc(II)
4,4',6,6'-tetrahydroxy-2,2'-spirobi[cyclotriboroxane](1-)
;
_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                69.08(3)
_cell_angle_beta                 87.10(3)
_cell_angle_gamma                74.26(3)
_cell_formula_units_Z            2
_cell_length_a                   8.7778(18)
_cell_length_b                   10.260(2)
_cell_length_c                   12.882(3)
_cell_measurement_reflns_used    8475
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.02
_cell_volume                     1041.7(5)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \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  0.0183
_diffrn_reflns_av_sigmaI/netI    0.0241
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10240
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.02
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.242
_exptl_absorpt_correction_T_max  0.7303
_exptl_absorpt_correction_T_min  0.5378
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block-like
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.280
_refine_diff_density_min         -0.237
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         4703
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0309
_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^)+(0.0381P)^2^+0.3178P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0752
_refine_ls_wR_factor_ref         0.0801
_reflns_number_gt                3988
_reflns_number_total             4703
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fn3025.cif
_cod_data_source_block           I
_cod_original_cell_volume        1041.6(4)
_cod_database_code               2017235