Crystal structure of poly[[hexaaquatris(μ-3,6-dioxocyclohexa-1,4-diene-1,4-diolato)dierbium(III)] octadecahydrate]
Ponjan, Nutcha; Kodchasanthong, Kenika; Jiajaroen, Suwadee; Chainok, Kittipong; Acta Crystallographica Section E 75 (2019) 64–67; doi:10.1107/S2056989018017516

data_2242786
_publ_section_title
;
 Crystal structure of
 poly[[hexaaquatris(\m-3,6-dioxocyclohexa-1,4-diene-1,4-diolato)dierbium(III)]
 octadecahydrate]
;
_journal_coeditor_code           HB7788
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              64
_journal_page_last               67
_journal_paper_doi               10.1107/S2056989018017516
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '[Er2 (C6 H2 O4)3 (H2 O1)6], 18H2 O'
_chemical_formula_moiety         '1(C18 H18 Er2 O18), 18(H2 O)'
_chemical_formula_sum            'C18 H54 Er2 O36'
_chemical_formula_weight         1181.13
_chemical_name_systematic
;
Poly[[hexaaquatris(\m-3,6-dioxocyclohexa-1,4-diene-1,4-diolato)dierbium(III)]
octadecahydrate]
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   14.0947(3)
_cell_length_b                   14.0947(3)
_cell_length_c                   18.0603(5)
_cell_measurement_reflns_used    8655
_cell_measurement_temperature    296
_cell_measurement_theta_max      31.683
_cell_measurement_theta_min      2.806
_cell_volume                     3107.19(13)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296.0
_diffrn_detector                 'Bruker PHOTON 100 area detector'
_diffrn_detector_area_resol_mean 10.5
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle KAPPA diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'graphiteDouble Bounce Multilayer Mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0648
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            32360
_diffrn_reflns_theta_full        32.59
_diffrn_reflns_theta_max         32.59
_diffrn_reflns_theta_min         2.81
_diffrn_source                   'microfocus sealed x-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.133
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.6773
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.894
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Hexagonal prism'
_exptl_crystal_F_000             1758
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.666
_refine_diff_density_min         -1.393
_refine_ls_extinction_coef       0.00020(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         2522
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0230
_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^)+(0.0042P)^2^+10.2637P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0362
_refine_ls_wR_factor_ref         0.0416
_reflns_number_gt                2108
_reflns_number_total             2522
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7788sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        3107.18(13)
_cod_database_code               2242786
_cod_database_fobs_code 2242786