Metal Alkoxycarboxylate Complexes. II. Poly[diaquabis(3-hydroxypropionato)yttrium(III)] Bromide and <i>catena</i>-Poly[pentaaqua(3-hydroxypropionato)yttrium(III)] Bromide Chloride
Mague, Joel T.; Apblett, Allen W.; Todorova, Galina; Acta Crystallographica Section C 54 (1998) 1784–1787; doi:10.1107/S010827019800955X

data_2007922
_publ_section_title
;
 Metal Alkoxycarboxylate Complexes. II.
 Poly[diaquabis(3-hydroxypropionato)yttrium(III)] Bromide and
 <i>catena</i>-Poly[pentaaqua(3-hydroxypropionato)yttrium(III)] Bromide
 Chloride
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1784
_journal_page_last               1787
_journal_paper_doi               10.1107/S010827019800955X
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Y (C3 H5 O3)  (H2 O1)5] (Br) Cl'
_chemical_formula_moiety         '(C3 H13 O8 Y) Br Cl'
_chemical_formula_structural     '(Y (C3 H5 O3) (O H2)5) Br Cl'
_chemical_formula_sum            'C3 H15 Br Cl O8 Y'
_chemical_formula_weight         383.42
_chemical_name_systematic
;
 Catena-[(3-hydroxypropionato)pentaaquoyttrium(III)] Bromide Chloride
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.564(2)
_cell_length_b                   11.619(2)
_cell_length_c                   14.361(3)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17
_cell_measurement_theta_min      13
_cell_volume                     1262.1(5)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1987)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1994)'
_computing_publication_material  SHELXTL-Plus
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\q/2\q 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0301
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_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1305
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         2.25
_diffrn_standards_decay_%        -2.47
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    8.013
_exptl_absorpt_correction_T_max  0.154
_exptl_absorpt_correction_T_min  0.0516
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    2.018
_exptl_crystal_density_method    None
_exptl_crystal_description       Plate
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.687
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_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -0.03(2)
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         1299
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_restrained_S_obs      1.118
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0313
_refine_ls_shift/esd_mean        0.000
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0602P)^2^+1.1250P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0960
_refine_ls_wR_factor_ref         0.0896
_reflns_number_gt                1120
_reflns_number_total             1305
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg1475.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 'Orthorhombic' changed to
'orthorhombic' 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:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0602P)^2^+1.1250P] where P=(Fo^2^+2Fc^2^)/3' 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^2^)+(0.0602P)^2^+1.1250P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1262.1(4)
_cod_database_code               2007922