A novel three-dimensional heterometallic coordination polymer: poly[[hexaaquabis[μ~3~-3,5-dicarboxylatopyrazolato-κ^5^<i>O</i>^3^,<i>N</i>^2^:<i>N</i>^1^,<i>O</i>^5^:<i>O</i>^5'^](μ~2~-oxalato-κ^4^<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^1'^,<i>O</i>^2'^)copper(II)dierbium(III)] trihydrate]
Wang, Yan; Shen, Ying-Zhong; Acta Crystallographica Section C 64 (2008) m283–m285; doi:10.1107/S0108270108017630

data_2016722
_publ_section_title
;A novel three-dimensional heterometallic coordination polymer:
 poly[[hexaaquabis[\m~3~-3,5-dicarboxylatopyrazolato-\k^5^<i>O</i>^3^,<i>N</i>^2^:<i>N</i>^1^,<i>O</i>^5^:<i>O</i>^5'^](\m~2~-oxalato-\k^4^<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^1'^,<i>O</i>^2'^)copper(II)dierbium(III)]
 trihydrate]
;
_journal_coeditor_code           HJ3077
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m283
_journal_page_last               m285
_journal_paper_doi               10.1107/S0108270108017630
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac
'[Cu Er2 (C5 H N2 O4)2 (C2 O4) (H2 O)6], 3H2 O'
_chemical_formula_moiety         'C12 H14 Cu Er2 N4 O18, 3(H2 O)'
_chemical_formula_sum            'C12 H20 Cu Er2 N4 O21'
_chemical_formula_weight         954.38
_chemical_name_systematic
;
poly[[hexaaquabis[\m~3~-3,5-dicarboxylatopyrazolato-
\k^5^O^3^,N^2^:N^1^,O^5^:O^5'^](\m~2~-oxalato-
\k^4^O^1^,O^2^:O^1'^,O^2'^)copper(II)dierbium(III)] trihydrate]
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 125.607(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   37.829(9)
_cell_length_b                   6.9457(16)
_cell_length_c                   22.772(5)
_cell_measurement_temperature    295(2)
_cell_volume                     4864.6(19)
_computing_cell_refinement       'SMART (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 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      295(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0739
_diffrn_reflns_av_sigmaI/netI    0.1093
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            11670
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    7.810
_exptl_absorpt_correction_T_max  0.21
_exptl_absorpt_correction_T_min  0.07
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            purple-red
_exptl_crystal_density_diffrn    2.606
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3624
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.539
_refine_diff_density_min         -0.891
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.863
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         4281
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.863
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0463
_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^)+(0.01P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0733
_refine_ls_wR_factor_ref         0.0800
_reflns_number_gt                3070
_reflns_number_total             4281
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hj3077.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2016722
_cod_database_fobs_code          2016722