A tubular one-dimensional polymer constructed from alternating clusters of europium(III)‒water and copper(I) chloride bridged by 4-(pyridin-4-yl)benzoate
Cao, Gao-Juan; Li, Qing-Lu; Rong, Cheng; Wang, Yu-Lin; Acta Crystallographica Section C 69 (2013) 712–715; doi:10.1107/S0108270113014765

data_2019064
_publ_section_title
;
 A tubular one-dimensional polymer constructed from alternating clusters
 of europium(III)--water and copper(I) chloride bridged by
 4-(pyridin-4-yl)benzoate
;
_journal_coeditor_code           WQ3036
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              712
_journal_page_last               715
_journal_paper_doi               10.1107/S0108270113014765
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Cu2 Er (C12 H8 N O2)4 Cl (H2 O)] , 2H2 O'
_chemical_formula_moiety         'C48 H34 Cl Cu2 Er N4 O9, 2(H2 O)'
_chemical_formula_sum            'C48 H38 Cl Cu2 Er N4 O11'
_chemical_formula_weight         1176.63
_chemical_name_systematic
'Poly[[aqua-\m~3~-chlorido-tris[\m~3~-4-(pyridin-4-yl)benzoato]tris[\m~2~-4-(pyridin-4-yl)benzoato]dicopper(I)erbium(III)] dihydrate]'
_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_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                103.344(4)
_cell_angle_beta                 109.689(4)
_cell_angle_gamma                97.861(4)
_cell_formula_units_Z            2
_cell_length_a                   12.748(5)
_cell_length_b                   13.227(5)
_cell_length_c                   14.460(5)
_cell_measurement_reflns_used    3020
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4797
_cell_measurement_theta_min      2.4986
_cell_volume                     2171.6(14)
_computing_cell_refinement       'CrystalClear (Rigaku, 2000)'
_computing_data_collection       'CrystalClear (Rigaku, 2000)'
_computing_data_reduction        'CrystalClear (Rigaku, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku Mercury CCD area-detector'
_diffrn_measurement_method       '\w scans'
_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  0.0168
_diffrn_reflns_av_sigmaI/netI    0.0271
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16861
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.42
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    3.016
_exptl_absorpt_correction_T_max  0.636
_exptl_absorpt_correction_T_min  0.553
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.799
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1170
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.106
_refine_diff_density_min         -1.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         9885
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0259
_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^)+(0.0392P)^2^+0.4906P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0651
_refine_ls_wR_factor_ref         0.0672
_reflns_number_gt                9336
_reflns_number_total             9954
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wq3036.cif
_cod_data_source_block           I
_cod_database_code               2019064
_cod_database_fobs_code          2019064