<i>catena</i>-Poly[[[aquazinc(II)]-bis[μ-(<i>p</i>-phenylenedioxy)diacetato]-zinc(II)-μ-1,4-bis(1<i>H</i>-imidazol-l-yl)butane] dihydrate]
Ming Lu; Acta Crystallographica Section E 63 (2007) m2833–m2833; doi:10.1107/S1600536807052518

data_2215956
_publ_section_title
;<i>catena</i>-Poly[[[aquazinc(II)]-bis[\m-(<i>p</i>-phenylenedioxy)diacetato]-zinc(II)-\m-1,4-bis(1<i>H</i>-imidazol-l-yl)butane]
 dihydrate]
;
_journal_coeditor_code           HB2591
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2833
_journal_page_last               m2833
_journal_paper_doi               10.1107/S1600536807052518
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Zn2 (C10 H8 O6)2 (C10 H14 N4) (H2 O)2], 2H2 O'
_chemical_formula_moiety         'C15 H17 N2 O7 Zn, H2 O'
_chemical_formula_sum            'C15 H19 N2 O8 Zn'
_chemical_formula_weight         420.69
_chemical_name_systematic
;
catena-Poly[[[aquazinc(II)]-bis[\m-(p-phenylenedioxy)diacetato]-zinc(II)-
\m-1,4-bis(1H-imidazol-l-yl)butane] dihydrate]
;
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.014(2)
_cell_angle_beta                 94.614(2)
_cell_angle_gamma                111.107(2)
_cell_formula_units_Z            2
_cell_length_a                   8.9061(12)
_cell_length_b                   9.8617(14)
_cell_length_c                   10.6066(15)
_cell_measurement_reflns_used    3252
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.03
_cell_measurement_theta_min      1.97
_cell_volume                     845.4(2)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  'SHELXTL (Bruker, 1998)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       '\f and \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  0.0266
_diffrn_reflns_av_sigmaI/netI    0.0611
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4802
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.03
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    1.501
_exptl_absorpt_correction_T_max  0.764
_exptl_absorpt_correction_T_min  0.745
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             434
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.611
_refine_diff_density_min         -0.344
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         3252
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0498
_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^)+(0.0433P)^2^+0.4041P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0998
_refine_ls_wR_factor_ref         0.1071
_reflns_number_gt                2667
_reflns_number_total             3252
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2591.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'difmap and geom' was changed
to 'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_database_code               2215956
_cod_database_fobs_code          2215956