Poly[[hexaaquatris[μ~2~-2,5-dihydroxy-1,4-benzoquinonato(2{-})]diholmium(III)] octadecahydrate]
Nakabayashi, Koji; Ohkoshi, Shin-ichi; Acta Crystallographica Section E 66 (2010) m1300–; doi:10.1107/S1600536810028989

data_2228026
_publ_section_title
;
 Poly[[hexaaquatris[\m~2~-2,5-dihydroxy-1,4-benzoquinonato(2{-})]diholmium(III)]
 octadecahydrate]
;
_journal_coeditor_code           TK2691
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1300
_journal_paper_doi               10.1107/S1600536810028989
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Ho2 (C6 H2 O4)3 (H2 O)6], 18H2 O'
_chemical_formula_moiety         'C18 H18 Ho2 O18, 18(H2 O)'
_chemical_formula_sum            'C18 H54 Ho2 O36'
_chemical_formula_weight         1176.46
_chemical_name_systematic
;
Poly[[hexaaquatris[\m~2~-2,5-dihydroxy-1,4-benzoquinonato(2-)]diholmium(III)]
octadecahydrate]
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.0000
_cell_formula_units_Z            3
_cell_length_a                   14.1407(3)
_cell_length_b                   14.1407(3)
_cell_length_c                   18.0629(5)
_cell_measurement_reflns_used    9640
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.4
_cell_volume                     3127.95(13)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku, 2007)'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997) and PyMOL (DeLano, 2007)
;
_computing_publication_material  'CrystalStructure (Rigaku, 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            11262
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_exptl_absorpt_coefficient_mu    3.878
_exptl_absorpt_correction_T_max  0.856
_exptl_absorpt_correction_T_min  0.704
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(ABSCOR; Higashi, 1995)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.796
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1608.00
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.65
_refine_diff_density_min         -0.30
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.227
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     86
_refine_ls_number_reflns         1594
_refine_ls_R_factor_gt           0.0225
_refine_ls_shift/su_max          0.0020
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0248P)^2^+19.9950P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0631
_reflns_number_gt                1525
_reflns_number_total             1594
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            tk2691.cif
_cod_data_source_block           I
_cod_original_cell_volume        3127.93(12)
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'C18 H54 Ho2 O36 '
_cod_database_code               2228026
_cod_database_fobs_code          2228026