Potassium Diaqua(ethylenediaminetetraacetato)ytterbate(III) Pentahydrate
Sakagami, Narumi; Homma, Jun-ichi; Konno, Takumi; Okamoto, Ken-ichi; Acta Crystallographica Section C 53 (1997) 1376–1378; doi:10.1107/S0108270197006094

data_2006610
_publ_contact_author
;
Dr. Ken-ichi Okamoto
Department of Chemistry
University of Tsukuba
Tsukuba
Ibaraki 305
Japan
;
_publ_section_title
;
 Potassium Diaqua(ethylenediaminetetraacetato)ytterbate(III)
 Pentahydrate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1376
_journal_page_last               1378
_journal_paper_doi               10.1107/S0108270197006094
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'K [Yb (C10 H12 N2 O8)(H2 O)2], 5H2 O'
_chemical_formula_sum            'C10 H26 K N2 O15 Yb'
_chemical_formula_weight         626.46
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                98.89(2)
_cell_angle_beta                 114.81(2)
_cell_angle_gamma                83.16(2)
_cell_formula_units_Z            2
_cell_length_a                   9.097(2)
_cell_length_b                   13.940(2)
_cell_length_c                   8.933(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.9
_cell_volume                     1014.0(5)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
1992)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1995)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976), TEXSAN'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SIR92 (Altomare et al., 1994), TEXSAN'
_diffrn_ambient_temperature      296
_diffrn_measurement_device       'Rigaku AFC7S'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  1.33
_diffrn_reflns_av_sigmaI/netI    0.027
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4957
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.47
_diffrn_standards_decay_%        4.87
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.89
_exptl_absorpt_correction_T_max  0.376
_exptl_absorpt_correction_T_min  0.326
_exptl_absorpt_correction_type   '\y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.052
_exptl_crystal_density_meas      ?
_exptl_crystal_description       stick
_exptl_crystal_F_000             618.00
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.49
_refine_diff_density_min         -2.46
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.007
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4384
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          .0262
_refine_ls_shift/esd_max         0.0471
_refine_ls_shift/esd_mean        0.0035
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00053|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .0380
_reflns_number_observed          4385
_reflns_number_total             4664
_reflns_observed_criterion       >3.0sigma(I)
_cod_data_source_file            oa1022.cif
_cod_data_source_block           KYbEDTA
_cod_depositor_comments
;
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00053|Fo|^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(Fo) + 0.00053|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C10 H26 N2 O15 Yb K'
_cod_database_code               2006610