Poly[[diaqua(μ~4~-<small>L</small>-tartrato)(μ~2~-<small>L</small>-tartrato)dizinc(II)] tetrahydrate]
Liu, Hou-Ting; Lu, Jing; Wang, Da-Qi; Acta Crystallographica Section E 66 (2010) m374–; doi:10.1107/S1600536810007543

data_2225435
_publ_section_title
;
 Poly[[diaqua(\m~4~-<small>L</small>-tartrato)(\m~2~-<small>L</small>-tartrato)dizinc(II)]
 tetrahydrate]
;
_journal_coeditor_code           BQ2195
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m374
_journal_paper_doi               10.1107/S1600536810007543
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Zn (C4 H4 O6) (H2 O)], 2H2 O'
_chemical_formula_moiety         'C4 H6 O7 Zn, 2(H2 O)'
_chemical_formula_sum            'C4 H10 O9 Zn'
_chemical_formula_weight         267.49
_chemical_name_systematic
;
Poly[[diaqua(\m~4~-L-tartrato)(\m~2~-L-tartrato)dizinc(II)]
tetrahydrate]
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.1300(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.8652(16)
_cell_length_b                   8.7884(14)
_cell_length_c                   8.3816(12)
_cell_measurement_reflns_used    1296
_cell_measurement_temperature    296
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.66
_cell_volume                     864.9(2)
_computing_cell_refinement       'SAINT (Sheldrick, 2008)'
_computing_data_collection       'SMART (Sheldrick, 2008)'
_computing_data_reduction        'SAINT (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0166
_diffrn_reflns_av_sigmaI/netI    0.0388
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2182
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.66
_exptl_absorpt_coefficient_mu    2.870
_exptl_absorpt_correction_T_max  0.3583
_exptl_absorpt_correction_T_min  0.3279
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    2.054
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.45
_refine_diff_density_max         0.341
_refine_diff_density_min         -0.424
_refine_ls_abs_structure_details 'Flack (1983), 481 Friedel pairs'
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         1296
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0252
_refine_ls_R_factor_gt           0.0245
_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^)+(0.0392P)^2^+0.8210P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0706
_refine_ls_wR_factor_ref         0.0710
_reflns_number_gt                1262
_reflns_number_total             1296
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            bq2195.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 
;
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2225435
_cod_database_fobs_code          2225435