A one-dimensional coordination polymer incorporating a less common bipyridine isomer: <i>catena</i>-poly[[bis(acetato-κ<i>O</i>)aquacopper(II)]-μ-3,3'-bipyridine-κ^2^<i>N</i>:<i>N</i>']
Desciak, Matthew; Rarig Jr, Randy S.; Zubieta, Jon; LaDuca, Robert L.; Acta Crystallographica Section E 63 (2007) m435–m437; doi:10.1107/S160053680700030X

data_2212312
_publ_section_title
;A one-dimensional coordination polymer incorporating a less common bipyridine
 isomer:
 <i>catena</i>-poly[[bis(acetato-\k<i>O</i>)aquacopper(II)]-\m-3,3'-bipyridine-\k^2^<i>N</i>:<i>N</i>']
;
_journal_coeditor_code           NG2200
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m435
_journal_page_last               m437
_journal_paper_doi               10.1107/S160053680700030X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (C2 H3 O2)2 (C10 H8 N2) (H2 O)]'
_chemical_formula_moiety         'C14 H16 Cu N2 O5'
_chemical_formula_sum            'C14 H16 Cu N2 O5'
_chemical_formula_weight         355.83
_chemical_name_systematic
;
catena-poly[[aquabis(acetato-\kO)copper(II)]-\m-3,3'-bipyridine-\k^2^N:N']
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.6560(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.1991(4)
_cell_length_b                   15.7677(7)
_cell_length_c                   10.5419(5)
_cell_measurement_reflns_used    9505
_cell_measurement_temperature    94(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.30
_cell_volume                     1472.36(12)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2003)'
_computing_molecular_graphics    'CrystalMaker (Palmer, 2005)'
_computing_publication_material  SHELXS97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      94(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Bruker P4'
_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  0.0285
_diffrn_reflns_av_sigmaI/netI    0.0248
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9505
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.30
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.509
_exptl_absorpt_correction_T_max  0.760
_exptl_absorpt_correction_T_min  0.623
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.438
_refine_diff_density_min         -0.749
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         3508
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0277
_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^)+(0.0466P)^2^+0.6219P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0774
_refine_ls_wR_factor_ref         0.0794
_reflns_number_gt                3140
_reflns_number_total             3508
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2200.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2212312
_cod_database_fobs_code          2212312