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_7212142
_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         'C42 H42 N6 Na6 Ni3 O36'
_chemical_formula_sum            'C42 H42 N6 Na6 Ni3 O36'
_chemical_formula_weight         1520.89
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_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             2009-04-21T12:20:01-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90.574(5)
_cell_angle_beta                 101.757(5)
_cell_angle_gamma                113.449(6)
_cell_formula_units_Z            1
_cell_length_a                   9.9953(7)
_cell_length_b                   10.6963(7)
_cell_length_c                   13.3207(7)
_cell_measurement_reflns_used    2263
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.0667
_cell_measurement_theta_min      2.6723
_cell_measurement_wavelength     0.71073
_cell_volume                     1272.53(16)
_computing_cell_refinement       CrysAlisPro
_computing_data_collection       CrysAlisPro
_computing_data_reduction        CrysAlisPro
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia,1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3504
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type
'Goniometer KM4/Xcalibur, detector: Sapphire2 (large Bewindow)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_unetI/netI     0.1163
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7514
_diffrn_reflns_theta_full        24.41
_diffrn_reflns_theta_max         24.41
_diffrn_reflns_theta_min         2.68
_exptl_absorpt_coefficient_mu    1.273
_exptl_absorpt_correction_T_max  0.964
_exptl_absorpt_correction_T_min  0.871
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.32 (release 27-01-2009 CrysAlis171 .NET)
(compiled Jan 27 2009,14:17:37)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            'pale blue'
_exptl_crystal_density_diffrn    1.985
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             774
_exptl_crystal_size_max          0.1796
_exptl_crystal_size_mid          0.084
_exptl_crystal_size_min          0.0362
_refine_diff_density_max         1.631
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.833
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         4159
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.833
_refine_ls_R_factor_all          0.07
_refine_ls_R_factor_gt           0.0368
_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^)+(0.0161P)^2^+0.0000P] whereP=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.066
_refine_ls_wR_factor_ref         0.0691
_reflns_number_gt                2537
_reflns_number_total             4159
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            b920624h.txt
_cod_data_source_block           ni1.5na3(2,5-PDC)2(H2O)4
_cod_original_cell_volume        1272.53(14)
_cod_database_code               7212142