Poly[[diaqua-μ~6~-succinato-di-μ~5~-succinato-diholmium(III)] monohydrate]
Bin Yu; Wang, Xiao-Qing; Wang, Ru-Ji; Shen, Guang-Qiu; Shen, De-Zhong; Acta Crystallographica Section E 62 (2006) m1620–m1622; doi:10.1107/S1600536806023063

data_2209670
_publ_section_title
;
 Poly[[diaqua-\m~6~-succinato-di-\m~5~-succinato-diholmium(III)]
 monohydrate]
;
_journal_coeditor_code           TK2044
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1620
_journal_page_last               m1622
_journal_paper_doi               10.1107/S1600536806023063
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Ho2 (C4 H4 O4)3 (H2 O)2], H2 O'
_chemical_formula_moiety         'C12 H16 Ho2 O14, H2 O1'
_chemical_formula_sum            'C12 H18 Ho2 O15'
_chemical_formula_weight         732.12
_chemical_name_systematic
;
Poly[[diaqua-\m~6~-succinato-di-\m~5~-succinato-diholmium(III)] monohydrate]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 121.46(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.852(4)
_cell_length_b                   7.6723(15)
_cell_length_c                   13.800(3)
_cell_measurement_reflns_used    8491
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      3.01
_cell_volume                     1792.9(9)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku ,2004)'
_computing_data_reduction        RAPID-AUTO
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP area-detector'
_diffrn_measurement_method       oscillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0291
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8553
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.01
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.843
_exptl_absorpt_correction_T_max  0.3728
_exptl_absorpt_correction_T_min  0.0661
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.712
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.67
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.916
_refine_diff_density_min         -1.592
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     132
_refine_ls_number_reflns         2058
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0205
_refine_ls_R_factor_gt           0.0199
_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^)+(0.0139P)^2^+15.8528P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0491
_refine_ls_wR_factor_ref         0.0494
_reflns_number_gt                2011
_reflns_number_total             2058
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2044.cif
_cod_data_source_block           I
_cod_original_cell_volume        1792.9(6)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2209670
_cod_database_fobs_code          2209670