Poly[[[triaquaerbium(III)]-μ~3~-succinato] chloride dihydrate]
Nika, Wassiliki; Pantenburg, Ingo; Meyer, Gerd; Acta Crystallographica Section E 61 (2005) m138–m140; doi:10.1107/S1600536804032635

data_2204850
_publ_section_title
;
 Poly[[[triaquaerbium(III)]-\m~3~-succinato] chloride dihydrate]
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m138
_journal_page_last               m140
_journal_paper_doi               10.1107/S1600536804032635
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Er (C4 H4 O4) (H2 O)3] Cl , 2H2 O'
_chemical_formula_moiety         'C4 H10 Er O7 + , Cl - , 2 H2 O'
_chemical_formula_sum            'C4 H14 Cl Er O9'
_chemical_formula_weight         408.86
_chemical_name_common
;
Poly[[[triaquaerbium(III)]-\m~3~-succinato] chloride dihydrate]
;
_chemical_name_systematic
;
Poly[[[triaquaerbium(III)]-\m~3~-succinato] chloride dihydrate]
;
_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           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 109.954(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.047(2)
_cell_length_b                   11.6893(14)
_cell_length_c                   7.8244(12)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.04
_cell_measurement_theta_min      2.41
_cell_volume                     1121.7(3)
_computing_cell_refinement       'IPDS program system'
_computing_data_collection       'IPDS program system (Stoe & Cie, 1996)'
_computing_data_reduction        'IPDS program system'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1996)'
_computing_publication_material  'CIF-Editor (Wieczorrek, 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Stoe IPDS I'
_diffrn_measurement_method       \f
_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  0.0394
_diffrn_reflns_av_sigmaI/netI    0.0252
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6684
_diffrn_reflns_theta_full        28.04
_diffrn_reflns_theta_max         28.04
_diffrn_reflns_theta_min         2.41
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.748
_exptl_absorpt_correction_T_max  0.370
_exptl_absorpt_correction_T_min  0.308
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;[X-RED (Stoe & Cie, 2001); crystal shape optimized by X-SHAPE (Stoe &
Cie,  1999)]
;
_exptl_crystal_colour            'light pink'
_exptl_crystal_density_diffrn    2.421
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.076
_refine_diff_density_min         -0.771
_refine_ls_extinction_coef       0.0022(2)
_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   1.118
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         1348
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0237
_refine_ls_R_factor_gt           0.0202
_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^)+(0.0329P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0504
_refine_ls_wR_factor_ref         0.0511
_reflns_number_gt                1234
_reflns_number_total             1348
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf6390.cif
_cod_data_source_block           I
_cod_original_cell_volume        1121.6(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2204850
_cod_database_fobs_code          2204850