Poly[[tetraaquabis(1<i>H</i>-imidazole-κ<i>N</i>^3^)bis[2-(oxaloamino)benzoato(3‒)]dicopper(II)barium(II)] dihydrate]
Chongzhen Mei; Kaihui Li; Peng Zhang; Acta Crystallographica Section E 64 (2008) m356–m356; doi:10.1107/S1600536808000597

data_2217616
_publ_section_title
;Poly[[tetraaquabis(1<i>H</i>-imidazole-\k<i>N</i>^3^)bis[2-(oxaloamino)benzoato(3--)]dicopper(II)barium(II)]
 dihydrate]
;
_journal_coeditor_code           PK2076
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m356
_journal_page_last               m356
_journal_paper_doi               10.1107/S1600536808000597
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac
'[Ba Cu2 (C9 H4 N O5)2 (C3 H4 N2)2 (H2 O)4] , 2H2 O'
_chemical_formula_moiety         'C24 H24 Ba Cu2 N6 O14 , 2H2 O'
_chemical_formula_sum            'C24 H28 Ba Cu2 N6 O16'
_chemical_formula_weight         920.94
_chemical_name_systematic
;
Poly[[tetraaquabis(1H-imidazole-\kN^3^)bis[2-
(oxaloamino)benzoato(3-)]dicopper(II)barium(II)] dihydrate]
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 101.146(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.662(3)
_cell_length_b                   6.9165(18)
_cell_length_c                   21.335(5)
_cell_measurement_reflns_used    857
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.331
_cell_measurement_theta_min      2.945
_cell_volume                     1543.6(7)
_computing_cell_refinement       'SMART (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  'publCIF (Westrip, 2008)'
_computing_structure_refinement  'SHELXTL (Bruker, 2000)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART 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  0.0838
_diffrn_reflns_av_sigmaI/netI    0.0647
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            7263
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.47
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.713
_exptl_absorpt_correction_T_max  0.583
_exptl_absorpt_correction_T_min  0.525
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.981
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.855
_refine_diff_density_min         -0.645
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         2713
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0352
_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^)+(0.04P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0863
_refine_ls_wR_factor_ref         0.0892
_reflns_number_gt                2398
_reflns_number_total             2713
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pk2076.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               2217616
_cod_database_fobs_code          2217616