Unprecedented coordination modes for PDC (pyridine-2,5-dicarboxylate) in polymorphic 3D heterobimetallic compounds α- and β-[MNa2(PDC)2(H2O)4], with M = Ni, Co
Calderon-Casado, Ainhoa; Barandika, Gotzone; Bazan, Begoña; Urtiaga, Miren-Karmele; Arriortua, María-Isabel; CrystEngComm 12 (2010) 1784–; doi:10.1039/b920624h

data_7212141
_publ_section_title
;
 Unprecedented coordination modes for PDC (pyridine-2,5-dicarboxylate) in
 polymorphic 3D heterobimetallic compounds \a- and \b-[MNa2(PDC)2(H2O)4],
 with M = Ni, Co
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              1784
_journal_paper_doi               10.1039/b920624h
_journal_volume                  12
_journal_year                    2010
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C14 H14 N2 Na2 Ni1 O12'
_chemical_formula_sum            'C14 H14 N2 Na2 Ni O12'
_chemical_formula_weight         506.96
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2009-03-30T14:51:33-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 93.87(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.5940(14)
_cell_length_b                   10.7110(7)
_cell_length_c                   11.9500(11)
_cell_measurement_reflns_used    3237
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      30.63
_cell_measurement_theta_min      2.41
_cell_measurement_wavelength     0.71073
_cell_volume                     1736.0(3)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia,1997)'
_computing_publication_material  'WinGX publication routines (Farrugia,1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0732
_diffrn_reflns_av_unetI/netI     0.1406
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8786
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.42
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-finefocus'
_exptl_absorpt_coefficient_mu    1.244
_exptl_absorpt_correction_T_max  0.9649
_exptl_absorpt_correction_T_min  0.8624
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
X-RED (Stoe & Cie, March 2001 Revision 1.22) and
X-SHAPE (Stoe & Cie, October 1999, Revision 1.06)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            'pale blue'
_exptl_crystal_density_diffrn    1.94
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.047
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.665
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         3175
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      0.664
_refine_ls_R_factor_all          0.0927
_refine_ls_R_factor_gt           0.0358
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0029P)^2^+0.0000P] whereP=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0428
_refine_ls_wR_factor_ref         0.0502
_reflns_number_gt                1693
_reflns_number_total             3175
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b920624h.txt
_cod_data_source_block           nina2(2,5-PDC)(H2O)4
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C14 H14 N2 Na2 Ni1 O12'
_cod_database_code               7212141