(μ-5-Carboxybenzene-1,3-dicarboxylato-κ^2^<i>O</i>^1^:<i>O</i>^3^)bis[bis(2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')copper(II)] 5-carboxybenzene-1,3-dicarboxylate 2,2'-bipyridine solvate tridecahydrate
Marek, Jaromír; Trávníček, Zdeněk; Acta Crystallographica Section E 64 (2008) m384–m385; doi:10.1107/S1600536808001852

data_2217619
_publ_section_title
;(\m-5-Carboxybenzene-1,3-dicarboxylato-\k^2^<i>O</i>^1^:<i>O</i>^3^)bis[bis(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')copper(II)]
 5-carboxybenzene-1,3-dicarboxylate 2,2'-bipyridine solvate tridecahydrate
;
_journal_coeditor_code           PK2079
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m384
_journal_page_last               m385
_journal_paper_doi               10.1107/S1600536808001852
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac
'[Cu2 (C9 H4 O6) (C10 H8 N2)4] (C9 H4 O6) , C10 H8 N2 , 13H2 O'
_chemical_formula_moiety
'C49 H36 Cu2 N8 O6 2+ , C9 H4 O6 2- , C10 H8 N2 , 13H2 O'
_chemical_formula_sum            'C68 H74 Cu2 N10 O25'
_chemical_formula_weight         1558.45
_chemical_name_systematic
;(\m-5-Carboxybenzene-1,3-dicarboxylato-\k^2^O^1^:O^3^)bis[bis(2,2'-bipyridine-
\k^2^<i>N</i>,<i>N</i>')copper(II)]
 5-carboxybenzene-1,3-dicarboxylate
2,2'-bipyridine solvate tridecahydrate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 99.2051(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.4638(2)
_cell_length_b                   19.7448(2)
_cell_length_c                   25.0638(3)
_cell_measurement_reflns_used    32974
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      32.01
_cell_measurement_theta_min      2.64
_cell_volume                     7065.66(15)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.3611
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur2+ CCD'
_diffrn_measurement_method       'rotation method \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0160
_diffrn_reflns_av_sigmaI/netI    0.0294
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            41227
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.65
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.690
_exptl_absorpt_correction_T_max  0.840
_exptl_absorpt_correction_T_min  0.823
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2006)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3240
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.809
_refine_diff_density_min         -0.622
_refine_ls_abs_structure_details 'Flack (1983), 10782 Friedel pairs'
_refine_ls_abs_structure_Flack   0.105(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2053
_refine_ls_number_reflns         23591
_refine_ls_number_restraints     62
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0343
_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^)+(0.0475P)^2^+5P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0813
_refine_ls_wR_factor_ref         0.0855
_reflns_number_gt                21012
_reflns_number_total             23598
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pk2079.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2217619
_cod_database_fobs_code          2217619