<i>catena</i>-Poly[[diaquacopper(II)]-μ-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylato]
Wang, Yun-Yun; Hu, Rui-Ding; Wang, Yan-Jun; Acta Crystallographica Section E 65 (2009) m169–; doi:10.1107/S1600536809000270

data_2220678
_publ_section_title
<i>catena</i>-Poly[[diaquacopper(II)]-\m-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylato]
_journal_coeditor_code           AT2697
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m169
_journal_paper_doi               10.1107/S1600536809000270
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cu (C8 H8 O5) (H2 O)2]'
_chemical_formula_moiety         'C8 H12 Cu O7'
_chemical_formula_sum            'C8 H12 Cu O7'
_chemical_formula_weight         283.72
_chemical_name_systematic
;
<i>catena</i>-Poly[[diaquacopper(II)]-\m-7-oxabicyclo[2.2.1]heptane-2,3-
dicarboxylato]
;
_space_group_IT_number           45
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'I 2 -2c'
_symmetry_space_group_name_H-M   'I b a 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.5512(4)
_cell_length_b                   19.3389(9)
_cell_length_c                   9.7435(4)
_cell_measurement_reflns_used    4186
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.11
_cell_volume                     1988.15(14)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_diffrn_measurement_method       \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  0.0212
_diffrn_reflns_av_sigmaI/netI    0.0285
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7372
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.11
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.216
_exptl_absorpt_correction_T_max  .78
_exptl_absorpt_correction_T_min  .60
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.896
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.377
_refine_ls_abs_structure_details 'Flack (1983), 857 Freidel pairs'
_refine_ls_abs_structure_Flack   0.001(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         2078
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0259
_refine_ls_R_factor_gt           0.0223
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0368P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0578
_refine_ls_wR_factor_ref         0.0594
_reflns_number_gt                1897
_reflns_number_total             2078
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2697.cif
_cod_data_source_block           I
_cod_database_code               2220678
_cod_database_fobs_code          2220678