Aqua(benzene-1,3-dicarboxylato)zinc(II)
Otto, Thomas J.; Wheeler, Kraig A.; Acta Crystallographica Section C 57 (2001) 704–705; doi:10.1107/S0108270101004772

data_2012005
_publ_section_title
;
 Aqua(benzene-1,3-dicarboxylato)zinc(II)
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              704
_journal_page_last               705
_journal_paper_doi               10.1107/S0108270101004772
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Zn (C8 H4 O4) (H2 O)]'
_chemical_formula_moiety         'C8 H6 O5 Zn'
_chemical_formula_sum            'C8 H6 O5 Zn'
_chemical_formula_weight         247.50
_chemical_name_common            'Aqua isophthalato zinc(II)'
_chemical_name_systematic
;
poly[[aquazinc(II)]-\m-benzene-1,3-dicarboxylato]
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.3887(6)
_cell_length_b                   6.0883(5)
_cell_length_c                   16.8795(10)
_cell_measurement_reflns_used    37
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      20.8
_cell_volume                     862.09(11)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Bruker, 1999)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1994)'
_computing_publication_material  'X-SEED (Barbour, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       '\q/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .016
_diffrn_reflns_av_sigmaI/netI    .023
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       1
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            1797
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         2.41
_diffrn_standards_decay_%        <2.5
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.84
_exptl_absorpt_correction_T_max  .59
_exptl_absorpt_correction_T_min  .33
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(SHELXTL; Bruker, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.907
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             496
_exptl_crystal_size_max          .68
_exptl_crystal_size_mid          .42
_exptl_crystal_size_min          .19
_refine_diff_density_max         .44
_refine_diff_density_min         -1.07
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   .02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.18
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     135
_refine_ls_number_reflns         1377
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.18
_refine_ls_R_factor_all          .037
_refine_ls_R_factor_gt           .034
_refine_ls_shift/su_max          .07
_refine_ls_shift/su_mean         .004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0551P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .085
_reflns_number_gt                1288
_reflns_number_total             1377
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bk1593.cif
_cod_data_source_block           I
_cod_database_code               2012005
_cod_database_fobs_code          2012005