Poly[[tetraaquadi-μ~5~-fumarato-μ~4~-fumarato-diholmium(III)] trihydrate]
Rahahlia, N.; Aliouane, K.; Guehria-Laidoudi, A.; Dahaoui, S.; Lecomte, C.; Acta Crystallographica Section E 63 (2007) m1266–m1268; doi:10.1107/S1600536807016479

data_2213609
_publ_section_title
;
 Poly[[tetraaquadi-\m~5~-fumarato-\m~4~-fumarato-diholmium(III)]
 trihydrate]
;
_journal_coeditor_code           XU2222
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1266
_journal_page_last               m1268
_journal_paper_doi               10.1107/S1600536807016479
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ho2 (C4 H2 O4)3 (H2 O)4] , 3H2 O'
_chemical_formula_moiety         'C12 H14 Ho2 O16 , 3H2 O'
_chemical_formula_sum            'C12 H20 Ho2 O19'
_chemical_formula_weight         798.14
_chemical_name_systematic
;
Poly[[tetraaquadi-\m~5~-fumarato-\m~4~-fumarato-diholmium(III)] trihydrate]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 91.005(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.4149(3)
_cell_length_b                   14.6460(8)
_cell_length_c                   14.6985(11)
_cell_measurement_reflns_used    34506
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      2.0
_cell_volume                     2026.5(2)
_computing_cell_refinement       'DIRAX/LSQ (Duisenberg, 1992)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'EvalCCD (Duisenberg <i>et al.</i>,  2003)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_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  0.090
_diffrn_reflns_av_sigmaI/netI    0.041
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            34506
_diffrn_reflns_theta_full        30.0
_diffrn_reflns_theta_max         30.0
_diffrn_reflns_theta_min         1.9
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.850
_exptl_absorpt_correction_T_max  0.188
_exptl_absorpt_correction_T_min  0.054
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(Alcock, 1970)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.616
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.563
_exptl_crystal_size_mid          0.299
_exptl_crystal_size_min          0.176
_refine_diff_density_max         1.65
_refine_diff_density_min         -2.492
_refine_ls_extinction_coef       0.00409(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.337
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         5908
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.337
_refine_ls_R_factor_all          0.032
_refine_ls_R_factor_gt           0.025
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0175P)^2^+5.2337P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.071
_refine_ls_wR_factor_ref         0.075
_reflns_number_gt                5381
_reflns_number_total             5908
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu2222.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2213609
_cod_database_fobs_code          2213609