A novel mixed-valence copper complex, poly[[μ~2~-4,4'-bipyridine-μ~3~-pyridine-2,4,6-tricarboxylato-dicopper(I,II)] monohydrate]
You-Ren Dong; Xian-Wen Wang; Yue-Qing Zheng; Acta Crystallographica Section C 63 (2007) m19–m21; doi:10.1107/S0108270106044751

data_2015718
_publ_section_title
;A novel mixed-valence copper complex,
 poly[[\m~2~-4,4'-bipyridine-\m~3~-pyridine-2,4,6-tricarboxylato-dicopper(I,II)]
 monohydrate]
;
_journal_coeditor_code           AV3040
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m19
_journal_page_last               m21
_journal_paper_doi               10.1107/S0108270106044751
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu2 (C8 H2 N O6) (C10 H8 N2)] , H2 O'
_chemical_formula_moiety         'C18 H10 Cu2 N3 O6 , H2 O'
_chemical_formula_sum            'C18 H12 Cu2 N3 O7'
_chemical_formula_weight         509.39
_chemical_name_systematic
;
poly[[\m-4,4'-bipyridine-\m~3~-pyridine,2,4,6-tricarboxylato-dicopper(I,II)]
monohydrate]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 101.53(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.823(3)
_cell_length_b                   8.2800(17)
_cell_length_c                   16.776(3)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      11.2
_cell_volume                     1745.2(7)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1996)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens 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  0.0652
_diffrn_reflns_av_sigmaI/netI    0.1781
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            5160
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.83
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.489
_exptl_absorpt_correction_T_max  0.758
_exptl_absorpt_correction_T_min  0.651
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.939
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1020
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.514
_refine_diff_density_min         -0.502
_refine_ls_extinction_coef       0.00052(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   0.899
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         4011
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.899
_refine_ls_R_factor_all          0.2079
_refine_ls_R_factor_gt           0.0560
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0277P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0820
_refine_ls_wR_factor_ref         0.1157
_reflns_number_gt                1439
_reflns_number_total             4011
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            av3040.cif
_cod_data_source_block           I
_cod_original_cell_volume        1745.2(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2015718
_cod_database_fobs_code          2015718