High-dimensional malonate-based materials: Synthesis, crystal structures and magnetic properties of [M2(mal)2(L)(H2O)2]n·n(H2O) M = Zn(II), Co(II); H2mal = malonic acid, L = pyrimidine, pyrazine
Fernando S. Delgado; Joaquín Sanchiz; Catalina Ruiz-Pérez; Francesc Lloret; Miguel Julve; CrystEngComm 5 (2003) 280–284; doi:10.1039/b305356c

data_7204683
_publ_section_title
;
 High-dimensional malonate-based materials: Synthesis, crystal
 structures and magnetic properties of
 [M2(mal)2(L)(H2O)2]n&#x00B7;n(H2O) M = Zn(II), Co(II); H2mal = malonic
 acid, L = pyrimidine, pyrazine
;
_journal_issue                   48
_journal_name_full               CrystEngComm
_journal_page_first              280
_journal_page_last               284
_journal_paper_doi               10.1039/b305356c
_journal_volume                  5
_journal_year                    2003
_chemical_formula_sum            'C5 H6 N O5 Zn'
_chemical_formula_weight         225.48
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 92.232(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.9461(12)
_cell_length_b                   14.269(3)
_cell_length_c                   7.4320(10)
_cell_measurement_temperature    293(2)
_cell_volume                     736.1(2)
_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_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0882
_diffrn_reflns_av_sigmaI/netI    0.1924
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4877
_diffrn_reflns_theta_full        30.01
_diffrn_reflns_theta_max         30.01
_diffrn_reflns_theta_min         6.43
_exptl_absorpt_coefficient_mu    3.317
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.035
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rhombic prism'
_exptl_crystal_F_000             452
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.988
_refine_diff_density_min         -0.614
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.923
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     125
_refine_ls_number_reflns         2124
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.923
_refine_ls_R_factor_all          0.1360
_refine_ls_R_factor_gt           0.0518
_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^)+(0.0276P)^2^+0.0000P] where P==(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0857
_refine_ls_wR_factor_ref         0.0969
_reflns_number_gt                1080
_reflns_number_total             2124
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b305356c.txt
_cod_data_source_block           COMPOUND3
_cod_original_cell_volume        736.0(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7204683