A well-resolved cyclic water tetramer in a dinuclear Cu^II^ coordination complex based on 1,2-bis(pyridin-3-yloxy)ethane and capped by pyridine-2,6-dicarboxylic acid
Ge, Jing-Yuan; Wang, Peng; Ma, Jian-Ping; Liu, Qi-Kui; Dong, Yu-Bin; Acta Crystallographica Section C 69 (2013) 1362–1366; doi:10.1107/S0108270113027996

data_2019236
_publ_section_title
;
 A well-resolved cyclic water tetramer in a dinuclear Cu^II^ coordination
 complex based on 1,2-bis(pyridin-3-yloxy)ethane and capped by
 pyridine-2,6-dicarboxylic acid
;
_journal_coeditor_code           FN3155
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1362
_journal_page_last               1366
_journal_paper_doi               10.1107/S0108270113027996
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac
'[Cu2 (C7 H3 N O4)2 (C12 H12 N2 O2) (H2 O)2] , 4H2 O'
_chemical_formula_moiety         'C26 H22 Cu2 N4 O12, 4(H2 O)'
_chemical_formula_sum            'C26 H30 Cu2 N4 O16'
_chemical_formula_weight         781.62
_chemical_name_systematic
;\m-1,2-Bis(pyridin-3-yloxy)ethane-\k^2^<i>N</i>:<i>N</i>'-bis[aqua(pyridine-2,6-dicarboxylato-\k^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)copper(II)]
tetrahydrate
;
_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                77.797(4)
_cell_angle_beta                 84.782(4)
_cell_angle_gamma                88.231(4)
_cell_formula_units_Z            2
_cell_length_a                   8.1142(19)
_cell_length_b                   11.940(3)
_cell_length_c                   16.160(4)
_cell_measurement_reflns_used    1397
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.482
_cell_measurement_theta_min      2.381
_cell_volume                     1523.8(6)
_computing_cell_refinement       'SMART (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_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      298(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0355
_diffrn_reflns_av_sigmaI/netI    0.0873
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8073
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    1.480
_exptl_absorpt_correction_T_max  0.915
_exptl_absorpt_correction_T_min  0.852
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.428
_refine_diff_density_min         -0.503
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     503
_refine_ls_number_reflns         5571
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0525
_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^)+(0.0284P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0866
_refine_ls_wR_factor_ref         0.0967
_reflns_number_gt                3740
_reflns_number_total             5571
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fn3155.cif
_cod_data_source_block           I
_cod_database_code               2019236