Crystal structure of diaqua(μ2-triethylenetetraminehexaacetato)dizinc tetrahydrate
Liu, Huan; Lu, Li-Ping; Acta Crystallographica Section E Crystallographic Communications 71 (2015) m55–; doi:10.1107/S2056989015002108

data_2019845
_publ_section_title
;
 Crystal structure of diaqua(\m2-triethylenetetraminehexaacetato)dizinc
 tetrahydrate
;
_journal_coeditor_code           HB7351
_journal_issue                   3
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              m55
_journal_paper_doi               10.1107/S2056989015002108
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Zn2 (C18 H26 N4 O12) (H2 O1)2], 4H2 O'
_chemical_formula_moiety         ' C18 H30 N4 O14 Zn2, 4(H2 O)'
_chemical_formula_sum            'C18 H38 N4 O18 Zn2'
_chemical_formula_weight         729.26
_chemical_name_systematic
;
Diaqua(\m~2~-triethylenetetraminehexaacetato)dizinc tetrahydrate
;
_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                103.969(2)
_cell_angle_beta                 101.052(2)
_cell_angle_gamma                100.882(3)
_cell_formula_units_Z            1
_cell_length_a                   7.1330(14)
_cell_length_b                   8.7013(16)
_cell_length_c                   11.979(2)
_cell_measurement_reflns_used    2008
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.908
_cell_measurement_theta_min      2.622
_cell_volume                     686.2(2)
_computing_cell_refinement
;
SAINT (Bruker, 2000)
;
_computing_data_collection
;
SMART (Bruker, 2000)
;
_computing_data_reduction
;
SAINT (Bruker, 2000)
;
_computing_molecular_graphics
;
SHELXTL/PC (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL/PC (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\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  0.0574
_diffrn_reflns_av_sigmaI/netI    0.0533
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3582
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    1.838
_exptl_absorpt_correction_T_max  0.7100
_exptl_absorpt_correction_T_min  0.6271
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2000)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.765
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             378
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.488
_refine_diff_density_min         -0.755
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2384
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0342
_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^)+(0.0505P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0870
_refine_ls_wR_factor_ref         0.0888
_reflns_number_gt                2080
_reflns_number_total             2384
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7351sup1.cf
_cod_data_source_block           I
_cod_database_code               2019845
_cod_database_fobs_code          2019845