<i>catena</i>-Poly[[[tetraquazinc(II)]-μ-2,5-dihydroxybenzene-1,4-diacetato-κ^2^<i>O</i>^1^:<i>O</i>^4^] dihydrate]
Wang, Liang; Zhang, Hongwei; Yue, Lin; Zhang, Zhaohui; Acta Crystallographica Section E 64 (2008) m1505–; doi:10.1107/S1600536808035514

data_2220088
_publ_section_title
;<i>catena</i>-Poly[[[tetraquazinc(II)]-\m-2,5-dihydroxybenzene-1,4-diacetato-\k^2^<i>O</i>^1^:<i>O</i>^4^]
 dihydrate]
;
_journal_coeditor_code           BQ2094
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1505
_journal_paper_doi               10.1107/S1600536808035514
_journal_volume                  64
_journal_year                    2008
_chemical_formula_analytical     'C10 H20 O12 Zn'
_chemical_formula_iupac          '[Zn (C10 H8 O6) (H2 O)4], 2H2 O'
_chemical_formula_moiety         'C10 H16 O10 Zn, 2(H2O)'
_chemical_formula_sum            'C10 H20 O12 Zn'
_chemical_formula_weight         397.63
_chemical_name_systematic
;
catena-Poly[[[tetraquazinc(II)]-\m-2,5-dihydroxybenzene-1,4-diacetato-
\k^2^<i>O</i>^1^:<i>O</i>^4^] dihydrate]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 95.12(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.122(2)
_cell_length_b                   7.5176(15)
_cell_length_c                   8.6417(17)
_cell_measurement_reflns_used    1803
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      28.6436
_cell_measurement_theta_min      2.8643
_cell_volume                     719.7(2)
_computing_cell_refinement       'CrystalStructure (Rigaku/MSC, 2005)'
_computing_data_collection       'CrystalStructure (Rigaku/MSC, 2005)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2005)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'CrystalStructure (Rigaku/MSC, 2005)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_sigmaI/netI    0.0419
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6863
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        28.61
_diffrn_reflns_theta_max         28.61
_diffrn_reflns_theta_min         1.84
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.772
_exptl_absorpt_correction_T_max  0.8427
_exptl_absorpt_correction_T_min  0.6009
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalStructure; Rigaku/MSC, 2005)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.835
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             412
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.596
_refine_diff_density_min         -0.660
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     125
_refine_ls_number_reflns         1833
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.170
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0323
_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^)+(0.0565P)^2^+0.7652P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1171
_reflns_number_gt                1405
_reflns_number_total             1833
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bq2094.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_Hall     -P2ybc
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2220088
_cod_database_fobs_code          2220088