Heptaaqua(3,4,5,6-tetrachlorophthalato-κ<i>O</i>^1^)erbium(III) 2-carboxy-3,4,5,6-tetrachlorobenzoate–3,4,5,6-tetrachlorophthalic acid–water (1/1/1)
Ouyang, Yan; Shao, Jia; Hao, Lanfang; Lu, Jixin; Acta Crystallographica Section E 68 (2012) m662–m663; doi:10.1107/S1600536812016923

data_2234524
_publ_section_title
;
 Heptaaqua(3,4,5,6-tetrachlorophthalato-\k<i>O</i>^1^)erbium(III)
 2-carboxy-3,4,5,6-tetrachlorobenzoate--3,4,5,6-tetrachlorophthalic
 acid--water (1/1/1)
;
_journal_coeditor_code           BT5856
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m662
_journal_page_last               m663
_journal_paper_doi               10.1107/S1600536812016923
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac
'[Er (C8 Cl4 O4) (H2 O)7] (C8 H Cl4 O4), C8 H2 Cl4 O4, H2 O'
_chemical_formula_moiety         'C24 H19 Cl12 Er O20'
_chemical_formula_sum            'C24 H19 Cl12 Er O20'
_chemical_formula_weight         1220.05
_chemical_name_systematic
;
Heptaaqua(3,4,5,6-tetrachlorophthalato-\k<i>O</i>^1^)erbium(III)
2-carboxy-3,4,5,6-tetrachlorobenzoate--3,4,5,6-tetrachlorophthalic acid--water
(1/1/1)
;
_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                67.430(8)
_cell_angle_beta                 86.597(13)
_cell_angle_gamma                81.626(14)
_cell_formula_units_Z            2
_cell_length_a                   6.865(2)
_cell_length_b                   16.229(5)
_cell_length_c                   19.019(7)
_cell_measurement_reflns_used    6109
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.2
_cell_volume                     1935.8(11)
_computing_cell_refinement       'CrystalClear (Rigaku, 1999)'
_computing_data_collection       'CrystalClear (Rigaku, 1999)'
_computing_data_reduction        'CrystalStructure (Rigaku, 1999)'
_computing_molecular_graphics    'XP (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure (Rigaku, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      294(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_av_sigmaI/netI    0.0408
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            14352
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         3.11
_exptl_absorpt_coefficient_mu    3.076
_exptl_absorpt_correction_T_max  0.7909
_exptl_absorpt_correction_T_min  0.6389
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 1999)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.093
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1190
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.748
_refine_diff_density_min         -1.294
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         8732
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0238
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0349P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0616
_refine_ls_wR_factor_ref         0.0628
_reflns_number_gt                7423
_reflns_number_total             8732
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5856.cif
_cod_data_source_block           I
_cod_original_cell_volume        1935.9(11)
_cod_database_code               2234524
_cod_database_fobs_code          2234524