<i>catena</i>-Poly[[[tetraaquaerbium(III)]-μ-oxalato-κ^4^<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^1'^,<i>O</i>^2'^] [bromidobis(pyrazine-2-carboxylato-κ^2^<i>N</i>^1^,<i>O</i>)cuprate(II)] tetrahydrate]
Yang, Hui-Fu; Xu, Shi-Hai; Acta Crystallographica Section E 66 (2010) m874–m875; doi:10.1107/S1600536810025274

data_2226932
_publ_section_title
;
 <i>catena</i>-Poly[[[tetraaquaerbium(III)]-\m-oxalato-\k^4^<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^1'^,<i>O</i>^2'^]
 [bromidobis(pyrazine-2-carboxylato-\k^2^<i>N</i>^1^,<i>O</i>)cuprate(II)]
 tetrahydrate]
;
_journal_coeditor_code           HY2323
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m874
_journal_page_last               m875
_journal_paper_doi               10.1107/S1600536810025274
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
'[Er (C2 O4) (H2 O)4] [Cu Br (C5 H3 N2 O2)2], 4H2 O'
_chemical_formula_moiety
'C2 H8 Er O8 +, C10 H6 Br Cu N4 O4 -, 4(H2 O)'
_chemical_formula_sum            'C12 H22 Br Cu Er N4 O16'
_chemical_formula_weight         789.05
_chemical_name_systematic
;
<i>catena</i>-Poly[[[tetraaquaerbium(III)]-\m-oxalato-
\k^4^<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^1'^,<i>O</i>^2'^]
[bromidobis(pyrazine-2-carboxylato-\k^2^<i>N</i>^1^,<i>O</i>)cuprate(II)]
tetrahydrate]
;
_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                96.8720(10)
_cell_angle_beta                 99.4190(10)
_cell_angle_gamma                99.7480(10)
_cell_formula_units_Z            2
_cell_length_a                   8.6678(3)
_cell_length_b                   10.2623(4)
_cell_length_c                   13.8748(2)
_cell_measurement_reflns_used    5837
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.90
_cell_measurement_theta_min      2.82
_cell_volume                     1186.10(6)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_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      295(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scan'
_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  0.0226
_diffrn_reflns_av_sigmaI/netI    0.0279
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14850
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.51
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.177
_exptl_absorpt_correction_T_max  0.324
_exptl_absorpt_correction_T_min  0.232
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    2.209
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.593
_refine_diff_density_min         -0.878
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         5260
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0274
_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^)+(0.0399P)^2^+0.5356P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0672
_refine_ls_wR_factor_ref         0.0718
_reflns_number_gt                4480
_reflns_number_total             5260
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2323.cif
_cod_data_source_block           I
_cod_database_code               2226932
_cod_database_fobs_code          2226932