Poly[[tetraaquabis[μ~4~-2,2'-(<i>p</i>-phenylenedioxy)diacetato][μ~2~-2,2'-(<i>p</i>-phenylenedioxy)diacetato]dierbium(III)] hexahydrate]
Wei, Dan-Yi; Zhang, Yan-Guang; Wang, Mei-Li; Zhu, Zhen-Ke; Acta Crystallographica Section E 65 (2009) m1551–m1552; doi:10.1107/S1600536809046613

data_2224534
_publ_section_title
;Poly[[tetraaquabis[\m~4~-2,2'-(<i>p</i>-phenylenedioxy)diacetato][\m~2~-2,2'-(<i>p</i>-phenylenedioxy)diacetato]dierbium(III)]
 hexahydrate]
;
_journal_coeditor_code           ZL2248
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1551
_journal_page_last               m1552
_journal_paper_doi               10.1107/S1600536809046613
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Er2 (C10 H8 O6)3 (H2 O1)4], 6H2 O'
_chemical_formula_moiety         'C30 H32 Er2 O22, 6(H2 O)'
_chemical_formula_sum            'C30 H44 Er2 O28'
_chemical_formula_weight         1187.17
_chemical_name_systematic
;
Poly[[tetraaquabis[\m~4~-2,2'-(<i>p</i>-phenylenedioxy)diacetato][\m~2~-
2,2'-(<i>p</i>-phenylenedioxy)diacetato]dierbium(III)] hexahydrate]
;
_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           SHELXL-97
_cell_angle_alpha                102.46(3)
_cell_angle_beta                 95.28(3)
_cell_angle_gamma                106.69(3)
_cell_formula_units_Z            1
_cell_length_a                   8.5993(17)
_cell_length_b                   9.6356(19)
_cell_length_c                   12.689(3)
_cell_measurement_reflns_used    8985
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      3.15
_cell_volume                     970.0(4)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \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  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0337
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9659
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.15
_diffrn_standards_decay_%        no
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.400
_exptl_absorpt_correction_T_max  0.535
_exptl_absorpt_correction_T_min  0.312
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    2.032
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.456
_refine_diff_density_min         -1.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.170
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4403
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.173
_refine_ls_R_factor_all          0.0210
_refine_ls_R_factor_gt           0.0190
_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^)+(0.0129P)^2^+0.5344P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0438
_refine_ls_wR_factor_ref         0.0443
_reflns_number_gt                4219
_reflns_number_total             4403
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zl2248.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_hbond_publ_flag' value 'YES' changed to 'yes' 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_hbond_publ_flag' value 'YES' changed to 'yes' 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 
;
_cod_database_code               2224534
_cod_database_fobs_code          2224534