Polymeric aqua-1κ<i>O</i>-bis[μ-(<i>R</i>,<i>R</i>)-tartrato-1κ^2^<i>O</i>^1^,<i>O</i>^2^:2κ^2^<i>O</i>^3^,<i>O</i>^4^]dicadmium(II) trihydrate
González-Silgo, Cristina; González-Platas, Javier; Ruiz-Pérez, Catalina; López, Trinidad; Torres, Manuel Eulalio; Acta Crystallographica Section C 55 (1999) 710–712; doi:10.1107/S0108270199000542

data_2008513
_publ_section_title
;Polymeric
 aqua-1\k<i>O</i>-bis[\m-(<i>R</i>,<i>R</i>)-tartrato-1\k^2^<i>O</i>^1^,<i>O</i>^2^:2\k^2^<i>O</i>^3^,<i>O</i>^4^]dicadmium(II)
 trihydrate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              710
_journal_page_last               712
_journal_paper_doi               10.1107/S0108270199000542
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Cd2 (C4 H4 O6 )2 (H2 O)], 3H2 O'
_chemical_formula_moiety         'C8 H10 Cd2 O13, 3H2 O'
_chemical_formula_sum            'C8 H16 Cd2 O16'
_chemical_formula_weight         593.00
_chemical_name_systematic
;
Polimeric (Aqua-1\kO)bis[(R,R)-tartrato-1\k^2^O^1^,O^2^:2\k^2^O^3^,O^4^]
dicadmium(II) Trihydrate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.654(2)
_cell_length_b                   11.578(2)
_cell_length_c                   17.771(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      10.0
_cell_volume                     1574.8(6)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1994)'
_computing_data_reduction        'XCAD-4 (Harms, 1996)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1994)'
_computing_publication_material  'PARST95 (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1998)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       \w-2\q
_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  0.0284
_diffrn_reflns_av_sigmaI/netI    0.0275
_diffrn_reflns_limit_h_max       2
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            9802
_diffrn_reflns_theta_full        0,998
_diffrn_reflns_theta_max         29.98
_diffrn_reflns_theta_min         2.89
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.789
_exptl_absorpt_correction_T_max  0.572
_exptl_absorpt_correction_T_min  0.505
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'azimuthal (\y) scans (North et al., 1968)'
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_diffrn    2.501
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.799
_refine_diff_density_min         -0.643
_refine_ls_abs_structure_details 'Flack  (1983)'
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_extinction_coef       0.0022(2)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_all   1.204
_refine_ls_goodness_of_fit_ref   1.204
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         4572
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.204
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0280
_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^)+(0.0306P)^2^+2.1830P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0717
_refine_ls_wR_factor_ref         0.0717
_reflns_number_gt                4543
_reflns_number_total             4572
_reflns_threshold_expression     'I >2\s(I)'
_cod_data_source_file            sk1241.cif
_cod_data_source_block           ull45
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' 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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               2008513
_cod_database_fobs_code          2008513