<i>catena</i>-Poly[[[diaquacopper(II)]-μ-2,2'-{[<i>p</i>-phenylenebis(oxymethylene)]bis(pyridinium-3,1-diyl)}diacetate] dibromide]
Pan, Wei-Cheng; Lian, Hong-Lei; Acta Crystallographica Section E 66 (2010) m607–; doi:10.1107/S1600536810014510

data_2226302
_publ_section_title
;
 <i>catena</i>-Poly[[[diaquacopper(II)]-\m-2,2'-{[<i>p</i>-phenylenebis(oxymethylene)]bis(pyridinium-3,1-diyl)}diacetate]
 dibromide]
;
_journal_coeditor_code           SU2168
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m607
_journal_paper_doi               10.1107/S1600536810014510
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cu (C22 H20 N2 O6) (H2 O)2] Br2'
_chemical_formula_moiety         'C22 H24 Cu N2 O8 2+, 2(Br -)'
_chemical_formula_sum            'C22 H24 Br2 Cu N2 O8'
_chemical_formula_weight         667.78
_chemical_name_systematic
;
<i>catena</i>-Poly[[[diaquacopper(II)]-\m-2,2'-{[<i>p</i>-
phenylenebis(oxymethylene)]bis(pyridinium-3,1-diyl)}diacetate] dibromide]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                64.194(2)
_cell_angle_beta                 79.405(2)
_cell_angle_gamma                77.000(2)
_cell_formula_units_Z            1
_cell_length_a                   7.5422(7)
_cell_length_b                   9.3001(8)
_cell_length_c                   9.9890(9)
_cell_measurement_reflns_used    126
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.03
_cell_volume                     611.66(10)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0871
_diffrn_reflns_av_sigmaI/netI    0.0737
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3313
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.28
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.209
_exptl_absorpt_correction_T_max  0.3649
_exptl_absorpt_correction_T_min  0.2182
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.813
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             333
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.819
_refine_diff_density_min         -0.948
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         2129
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.498
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0608
_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^)+(0.1116P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1563
_refine_ls_wR_factor_ref         0.1629
_reflns_number_gt                1746
_reflns_number_total             2129
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2168.cif
_cod_data_source_block           I
_cod_database_code               2226302
_cod_database_fobs_code          2226302