<i>catena</i>-Poly[[[aqua(5-carboxypyridine-3-carboxylato-κ<i>N</i>)copper(I)]-μ-4,4'-bipyridine-κ^2^<i>N</i>:<i>N</i>'] monohydrate]
Liu, Gang; Qin, Gao; Acta Crystallographica Section E 68 (2012) m120–; doi:10.1107/S1600536811055656

data_2233414
_publ_section_title
;
 <i>catena</i>-Poly[[[aqua(5-carboxypyridine-3-carboxylato-\k<i>N</i>)copper(I)]-\m-4,4'-bipyridine-\k^2^<i>N</i>:<i>N</i>']
 monohydrate]
;
_journal_coeditor_code           CV5224
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m120
_journal_paper_doi               10.1107/S1600536811055656
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu (C7 H4 N O4) (C10 H8 N2) (H2 O)], H2 O'
_chemical_formula_moiety         'C17 H14 Cu N3 O5, H2 O'
_chemical_formula_sum            'C17 H16 Cu N3 O6'
_chemical_formula_weight         421.87
_chemical_name_systematic
;
<i>catena</i>-Poly[[[aqua(5-carboxypyridine-3-carboxylato-
\k<i>N</i>)copper(I)]-\m-4,4'-bipyridine-\k^2^<i>N</i>:<i>N</i>'] monohydrate
;
_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           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 105.044(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6511(13)
_cell_length_b                   23.321(3)
_cell_length_c                   7.0111(8)
_cell_measurement_reflns_used    4034
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.32
_cell_measurement_theta_min      2.64
_cell_volume                     1681.8(4)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2005)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2005)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2005)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXTL</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w 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  0.0380
_diffrn_reflns_av_sigmaI/netI    0.0335
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            13086
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.75
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.341
_exptl_absorpt_correction_T_max  0.8556
_exptl_absorpt_correction_T_min  0.6891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.501
_refine_diff_density_min         -0.495
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         2971
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0357
_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^)+(0.0881P)^2^+0.0200P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1075
_refine_ls_wR_factor_ref         0.1271
_reflns_number_gt                2330
_reflns_number_total             2971
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            cv5224.cif
_cod_data_source_block           I
_cod_original_cell_volume        1681.9(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2233414
_cod_database_fobs_code          2233414