Hydrothermal synthesis and extended structure of poly[aqua(μ~5~-ethylenediaminetetraacetato)dizinc(II)]
Gelabert, Maria C.; Hart, Jennifer; Emge, Thomas J.; Acta Crystallographica Section C 66 (2010) m327–m329; doi:10.1107/S0108270110037625

data_2017802
_publ_section_title
;
 Hydrothermal synthesis and extended structure of
 poly[aqua(\m~5~-ethylenediaminetetraacetato)dizinc(II)]
;
_journal_coeditor_code           EM3034
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m327
_journal_page_last               m329
_journal_paper_doi               10.1107/S0108270110037625
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Zn2 (C10 H12 N2 O8) (H2 O)]'
_chemical_formula_moiety         'C10 H14 N2 O9 Zn2'
_chemical_formula_sum            'C10 H14 N2 O9 Zn2'
_chemical_formula_weight         436.97
_chemical_name_common
'Zinc Ethylenediaminetetraacetate Monohydrate'
_chemical_name_systematic
;
poly[aqua(\m~5~-ethylenediaminetetraacetato)dizinc(II)]
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.7099(8)
_cell_length_b                   11.2854(7)
_cell_length_c                   9.4153(6)
_cell_measurement_reflns_used    5304
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.52
_cell_measurement_theta_min      2.41
_cell_volume                     1350.50(15)
_computing_cell_refinement       'SMART (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2003)'
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and ATOMS (Dowty, 2006)
;
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_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  0.0393
_diffrn_reflns_av_sigmaI/netI    0.0321
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            17189
_diffrn_reflns_theta_full        31.56
_diffrn_reflns_theta_max         31.56
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    3.606
_exptl_absorpt_correction_T_max  0.434
_exptl_absorpt_correction_T_min  0.336
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS in SAINT-Plus; Bruker, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.149
_exptl_crystal_density_meas      2.07
_exptl_crystal_density_method    'neutral buoyancy'
_exptl_crystal_description       block
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.829
_refine_diff_density_min         -0.395
_refine_ls_abs_structure_details 'Flack (1983), with 1897 Friedel pairs'
_refine_ls_abs_structure_Flack   0.498(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         4275
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0249
_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^)+(0.0289P)^2^+0.3000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0549
_refine_ls_wR_factor_ref         0.0556
_reflns_number_gt                4049
_reflns_number_total             4275
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            em3034.cif
_cod_data_source_block           I
_cod_database_code               2017802
_cod_database_fobs_code          2017802