<i>catena</i>-Poly[[aquabis(pyridine-κ<i>N</i>)copper(II)]-μ-2,2'-(<i>p</i>-phenylenedioxy)diacetato-κ^2^<i>O</i>:<i>O</i>']
Zhang, Xiu-Mei; Li, Ya-Feng; Acta Crystallographica Section E 66 (2010) m1283–; doi:10.1107/S1600536810036469

data_2227836
_publ_section_title
;
 <i>catena</i>-Poly[[aquabis(pyridine-\k<i>N</i>)copper(II)]-\m-2,2'-(<i>p</i>-phenylenedioxy)diacetato-\k^2^<i>O</i>:<i>O</i>']
;
_journal_coeditor_code           NG5029
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1283
_journal_paper_doi               10.1107/S1600536810036469
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cu (C10 H8 O6) (C5 H5 N)2 (H2 O)]'
_chemical_formula_moiety         'C20 H20 Cu N2 O7'
_chemical_formula_sum            'C20 H20 Cu N2 O7'
_chemical_formula_weight         463.93
_chemical_name_systematic
;
<i>catena</i>-Poly[[aquabis(pyridine-\k<i>N</i>)copper(II)]-\m-
2,2'-(<i>p</i>-phenylenedioxy)diacetato-\k^2^<i>O</i>:<i>O</i>']
;
_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                 103.67(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.363(4)
_cell_length_b                   6.0888(12)
_cell_length_c                   21.896(6)
_cell_measurement_reflns_used    2000
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3.61
_cell_volume                     1990.2(9)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2000)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_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  0.1193
_diffrn_reflns_av_sigmaI/netI    0.0960
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            7227
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.61
_exptl_absorpt_coefficient_mu    1.143
_exptl_absorpt_correction_T_max  0.9071
_exptl_absorpt_correction_T_min  0.8750
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             956
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.316
_refine_diff_density_min         -0.383
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     140
_refine_ls_number_reflns         1737
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.1156
_refine_ls_R_factor_gt           0.0708
_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^)+(0.0254P)^2^+4.0919P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1080
_refine_ls_wR_factor_ref         0.1226
_reflns_number_gt                1096
_reflns_number_total             1737
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ng5029.cif
_cod_data_source_block           I
_cod_original_cell_volume        1990.2(8)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2227836
_cod_database_fobs_code          2227836