<i>catena</i>-Poly[[diaquazinc(II)]-μ-4,4'-(methylenedioxy)dibenzoato]
Xu, Lei; Guo, Yingna; Yuan, Xing; Acta Crystallographica Section E 65 (2009) m360–; doi:10.1107/S1600536809006965

data_2221237
_publ_section_title
;
 <i>catena</i>-Poly[[diaquazinc(II)]-\m-4,4'-(methylenedioxy)dibenzoato]
;
_journal_coeditor_code           AT2728
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m360
_journal_paper_doi               10.1107/S1600536809006965
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Zn (C15 H10 O6) (H2 O)2]'
_chemical_formula_moiety         'C15 H14 O8 Zn'
_chemical_formula_sum            'C15 H14 O8 Zn'
_chemical_formula_weight         387.63
_chemical_name_systematic
;
<i>catena</i>-Poly[[diaquazinc(II)]-\m-4,4'-(methylenedioxy)dibenzoato]
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000
_cell_angle_beta                 113.3520(10)
_cell_angle_gamma                90.000
_cell_formula_units_Z            2
_cell_length_a                   13.4960(10)
_cell_length_b                   4.9310(10)
_cell_length_c                   12.3570(10)
_cell_measurement_reflns_used    3185
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      2.13
_cell_volume                     754.98(17)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'PROCESS-AUTO (Rigaku, 1998)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.973
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4318
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.29
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  10
_diffrn_standards_number         156
_exptl_absorpt_coefficient_mu    1.669
_exptl_absorpt_correction_T_max  0.7796
_exptl_absorpt_correction_T_min  0.7072
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.245
_refine_diff_density_min         -0.303
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1696
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0319
_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^)+(0.0304P)^2^+0.2993P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0706
_refine_ls_wR_factor_ref         0.0752
_reflns_number_gt                1461
_reflns_number_total             1696
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2728.cif
_cod_data_source_block           I
_cod_original_cell_volume        755.0(2)
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               2221237
_cod_database_fobs_code          2221237