Monoclinic polymorph of poly[[di-μ-aqua-triaquadi-μ-oxalato-barium(II)copper(II)] monohydrate]
Nenwa, Justin; Belombe, Michel M.; Fokwa, Boniface P. T.; Dronskowski, Richard; Acta Crystallographica Section E 64 (2008) m116–m117; doi:10.1107/S1600536807064525

data_2217338
_publ_section_title
;
 Monoclinic polymorph of
 poly[[di-\m-aqua-triaquadi-\m-oxalato-barium(II)copper(II)]
 monohydrate]
;
_journal_coeditor_code           TK2219
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m116
_journal_page_last               m117
_journal_paper_doi               10.1107/S1600536807064525
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Ba Cu (C2 O4)2 (H2 O)5], H2 O'
_chemical_formula_moiety         'C4 H10 Ba Cu O13, H2 O'
_chemical_formula_sum            'C4 H12 Ba Cu O14'
_chemical_formula_weight         485.02
_chemical_name_systematic
;
poly[[di-\m-aqua-triaquadi-\m-oxalato-barium(II)copper(II)] monohydrate]
;
_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
_cell_angle_beta                 97.331(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.744(2)
_cell_length_b                   10.7565(15)
_cell_length_c                   15.345(2)
_cell_measurement_reflns_used    3213
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.3
_cell_volume                     2577.4(6)
_computing_cell_refinement       'SMART (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX CCD area detector'
_diffrn_measurement_method       '\w & \f 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  0.022
_diffrn_reflns_av_sigmaI/netI    0.016
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17321
_diffrn_reflns_theta_full        28.3
_diffrn_reflns_theta_max         28.3
_diffrn_reflns_theta_min         2.3
_exptl_absorpt_coefficient_mu    4.761
_exptl_absorpt_correction_T_max  0.631
_exptl_absorpt_correction_T_min  0.462
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.500
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.49
_refine_diff_density_min         -1.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.32
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         3213
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.32
_refine_ls_R_factor_all          0.020
_refine_ls_R_factor_gt           0.020
_refine_ls_shift/su_max_lt       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^)+(0.0219P)^2^+2.8035P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.050
_refine_ls_wR_factor_ref         0.050
_reflns_number_gt                3180
_reflns_number_total             3213
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2219.cif
_cod_data_source_block           I
_cod_original_cell_volume        2577.5(6)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2217338
_cod_database_fobs_code          2217338