Construction of homo- and heterometallic-pyridine-2,3-dicarboxylate metallosupramolecular networks with structural diversity: 1D T5(2) water tape and unexpected coordination mode of pyridine-2,3-dicarboxylate
Semerci, Fatih; Yeşilel, Okan Zafer; Keskin, Seda; Darcan, Cihan; Taş, Murat; Dal, Hakan; CrystEngComm 15 (2013) 1244–; doi:10.1039/c2ce26675j

data_7210650
_publ_section_title
;
 Construction of homo- and heterometallic-pyridine-2,3-dicarboxylate
 metallosupramolecular networks with structural diversity: 1D T5(2) water
 tape and unexpected coordination mode of pyridine-2,3-dicarboxylate
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              1244
_journal_paper_doi               10.1039/c2ce26675j
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C14 H20 Cd Cu N2 O14'
_chemical_formula_weight         616.26
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 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                 107.66
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.435
_cell_length_b                   7.076
_cell_length_c                   20.060
_cell_measurement_reflns_used    3250
_cell_measurement_temperature    293(2)
_cell_volume                     2222.919
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.548
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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    0.0478
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7208
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         35.44
_diffrn_reflns_theta_min         2.13
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.984
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.841
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1228
_exptl_crystal_size_max          0.241
_exptl_crystal_size_mid          0.182
_exptl_crystal_size_min          0.171
_refine_diff_density_max         4.571
_refine_diff_density_min         -1.597
_refine_diff_density_rms         0.276
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     153
_refine_ls_number_reflns         2776
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0929
_refine_ls_R_factor_gt           0.0771
_refine_ls_shift/su_max          0.177
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1797P)^2^+7.5366P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2406
_refine_ls_wR_factor_ref         0.2592
_reflns_number_gt                2124
_reflns_number_total             2776
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26675j.txt
_cod_data_source_block           5
_cod_original_cell_volume        2222.9
_cod_database_code               7210650