Bis(μ-acetato-κ^3^<i>O</i>,<i>O</i>':<i>O</i>')bis[bis(acetato-κ^2^<i>O</i>,<i>O</i>')diaquadysprosium(III)] tetrahydrate
Baggio, Ricardo; Muñoz, Juan Carlos; Perec, Mireille; Acta Crystallographica Section C 58 (2002) m498–m500; doi:10.1107/S010827010201510X

data_2012979
_publ_section_title
;Bis(\m-acetato-\k^3^<i>O</i>,<i>O</i>':<i>O</i>')bis[bis(acetato-\k^2^<i>O</i>,<i>O</i>')diaquadysprosium(III)]
 tetrahydrate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m498
_journal_page_last               m500
_journal_paper_doi               10.1107/S010827010201510X
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Dy2 (C2 H3 O2)6 (H2 O)4] , 4H2 O'
_chemical_formula_moiety         'C12 H26 Dy2 O16 , 4H2 O'
_chemical_formula_sum            'C12 H34 Dy2 O20'
_chemical_formula_weight         823.39
_chemical_name_systematic
;
Bis(\m-acetato-\k^3^O,O':O')bis[bis(acetato-\k^2^O,O')diaquadysprosium(III)]
tetrahydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                91.710(10)
_cell_angle_beta                 114.110(10)
_cell_angle_gamma                117.880(10)
_cell_formula_units_Z            1
_cell_length_a                   8.8720(10)
_cell_length_b                   9.2490(10)
_cell_length_c                   10.4560(10)
_cell_measurement_reflns_used    112
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.1
_cell_measurement_theta_min      3.7
_cell_volume                     665.80(17)
_computing_cell_refinement       SMART-NT
_computing_data_collection       'SMART-NT (Bruker, 2001)'
_computing_data_reduction        'SAINT-NT (Bruker, 2000)'
_computing_molecular_graphics    'XP in SHELXTL/PC (Sheldrick, 1991)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.881
_diffrn_measurement_device_type  'Make, Model CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.043
_diffrn_reflns_av_sigmaI/netI    0.011
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3864
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.86
_diffrn_reflns_theta_min         2.22
_diffrn_standards_decay_%        negligible
_exptl_absorpt_coefficient_mu    5.650
_exptl_absorpt_correction_T_max  0.31
_exptl_absorpt_correction_T_min  0.17
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   '(SADABS in SAINT-NT; Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.054
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             398
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.49
_refine_diff_density_min         -1.05
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2797
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.041
_refine_ls_R_factor_gt           0.041
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0883P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.095
_refine_ls_wR_factor_ref         0.095
_reflns_number_gt                2746
_reflns_number_total             2797
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg1129.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (9 times).

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

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (9 times).

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_original_cell_volume        665.8(2)
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2012979