Self-assembly, metal binding ability, and magnetic properties of dinickel(ii) and dicobalt(ii) triple mesocates
Dul, Marie-Claire; Lescouëzec, Rodrigue; Chamoreau, Lise-Marie; Journaux, Yves; Carrasco, Rosa; Castellano, María; Ruiz-García, Rafael; Cano, Joan; Lloret, Francesc; Julve, Miguel; Ruiz-Pérez, Catalina; Fabelo, Oscar; Pardo, Emilio; CrystEngComm 14 (2012) 5639–; doi:10.1039/c2ce25434d

data_7208301
_publ_section_title
;
 Self-assembly, metal binding ability, and magnetic properties of
 dinickel(ii) and dicobalt(ii) triple mesocates
;
_journal_issue                   17
_journal_name_full               CrystEngComm
_journal_page_first              5639
_journal_paper_doi               10.1039/c2ce25434d
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C30 H12 Co2 N6 O18, 2 Na, 17(H2 O)'
_chemical_formula_sum            'C30 H46 Co2 N6 Na8 O35'
_chemical_formula_weight         1352.51
_chemical_name_systematic
;
?
;
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      176
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   12.625(2)
_cell_length_b                   12.625(2)
_cell_length_c                   19.867(2)
_cell_measurement_reflns_used    29
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      14.8
_cell_measurement_theta_min      3.8
_cell_volume                     2742.4(7)
_computing_cell_refinement       'Dirax/lsq (Duisenberg & Schreurs,1989-2000)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Giacovazzo et al, 1997)'
_diffrn_ambient_temperature      250(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_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  0.1311
_diffrn_reflns_av_sigmaI/netI    0.0422
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            41039
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.77
_exptl_absorpt_coefficient_mu    0.771
_exptl_absorpt_correction_T_max  0.819
_exptl_absorpt_correction_T_min  0.261
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1380
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.26
_refine_diff_density_max         1.212
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     140
_refine_ls_number_reflns         2175
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.1107
_refine_ls_R_factor_gt           0.0809
_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^)+(0.1406P)^2^+3.8814P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2390
_refine_ls_wR_factor_ref         0.2621
_reflns_number_gt                1522
_reflns_number_total             2175
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c2ce25434d.txt
_cod_data_source_block           compound_2
_cod_database_code               7208301