A novel zinc(II) complex with the ligand 2,2',2''-(1,4,7-triazanonane-1,4,7-triyl)triacetate (NOTA)
Pereira-García, Iria; Macías, Alejandro; Bastida, Rufina; Valencia, Laura; Acta Crystallographica Section E 65 (2009) m84–m85; doi:10.1107/S1600536808041895

data_2220655
_publ_section_title
;
 A novel zinc(II) complex with the ligand
 2,2',2''-(1,4,7-triazanonane-1,4,7-triyl)triacetate (NOTA)
;
_journal_coeditor_code           WM2202
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m84
_journal_page_last               m85
_journal_paper_doi               10.1107/S1600536808041895
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'Na5 [Zn (C12 H18 N3 O6)]2 (Cl O4)3, C H4 O'
_chemical_formula_moiety
'5(Na +), 2(C12 H18 N3 O6 Zn1 -), 3(Cl O4 -), C H4 O'
_chemical_formula_sum            'C25 H40 Cl3 N6 Na5 O25 Zn2'
_chemical_formula_weight         1176.67
_chemical_name_common
;
pentasodium(I)
bis{[2,2',2''-(1,4,7-triazanonane-1,4,7-triyl)triacetato]zinc(II)}
tris(perchlorate) methanol solvate
;
_chemical_name_systematic
;pentasodium(I)
bis[(1,4,7-triazacyclononane-<i>N</i>,<i>N</i>',<i>N</i>''-triacetato)zinc(II)]
tris(perchlorate)
 methanol solvate
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.8879(5)
_cell_length_b                   9.4723(3)
_cell_length_c                   26.4552(9)
_cell_measurement_reflns_used    9827
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.69
_cell_measurement_theta_min      2.412
_cell_volume                     4232.0(2)
_computing_cell_refinement       'APEX2 (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1993)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w and \f'
_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  0.0361
_diffrn_reflns_av_sigmaI/netI    0.0538
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            31309
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.54
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.472
_exptl_absorpt_correction_T_max  0.8667
_exptl_absorpt_correction_T_min  0.7377
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.847
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2392
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.561
_refine_diff_density_min         -0.577
_refine_ls_abs_structure_details 'Flack (1983), 4585 Friedel pairs'
_refine_ls_abs_structure_Flack   0.383(7)
_refine_ls_extinction_coef       0.00024(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     601
_refine_ls_number_reflns         9954
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0392P)^2^+1.4688P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0807
_refine_ls_wR_factor_ref         0.0841
_reflns_number_gt                8605
_reflns_number_total             9954
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2202.cif
_cod_data_source_block           I
_cod_database_code               2220655
_cod_database_fobs_code          2220655