Alternating cationic?anionic layers in the [Mii(H2O)6][Cuii(mal)2(H2O)] complexes linked through hydrogen bonds (M = Mn, Co, Ni, Cu and Zn; H2mal = malonic acid)
Rodr�guez-Mart�n, Yolanda; Sanchiz, Joaqu�n; Ruiz-P�rez, Catalina; Lloret, Francesc; Julve, Miguel; CrystEngComm 4 (2002) 631–; doi:10.1039/b206728e

data_7216595
_publ_section_title
;
 Alternating cationic?anionic layers in the [Mii(H2O)6][Cuii(mal)2(H2O)]
 complexes linked through hydrogen bonds (M = Mn, Co, Ni, Cu and Zn; H2mal
 = malonic acid)
;
_journal_issue                   107
_journal_name_full               CrystEngComm
_journal_page_first              631
_journal_paper_doi               10.1039/b206728e
_journal_volume                  4
_journal_year                    2002
_chemical_formula_sum            'C3 H10 Cu0.5 Mn0.5 O8'
_chemical_formula_weight         233.35
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.07(2)
_cell_angle_beta                 98.90(2)
_cell_angle_gamma                95.48(2)
_cell_formula_units_Z            2
_cell_length_a                   5.3160(10)
_cell_length_b                   7.505(2)
_cell_length_c                   10.365(2)
_cell_measurement_temperature    293(2)
_cell_volume                     386.18(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0290
_diffrn_reflns_av_sigmaI/netI    0.0138
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2417
_diffrn_reflns_theta_full        29.96
_diffrn_reflns_theta_max         29.96
_diffrn_reflns_theta_min         3.92
_exptl_absorpt_coefficient_mu    2.279
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    2.007
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             238
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.227
_refine_diff_density_min         -2.176
_refine_diff_density_rms         0.170
_refine_ls_extinction_coef       0.000(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     153
_refine_ls_number_reflns         2258
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0491
_refine_ls_shift/su_max          0.814
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0940P)^2^+0.4417P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1341
_refine_ls_wR_factor_ref         0.1387
_reflns_number_gt                2061
_reflns_number_total             2258
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b206728e.txt
_cod_data_source_block           Compound_1
_cod_original_cell_volume        386.18(15)
_cod_original_formula_sum        'C3 H10 Cu0.50 Mn0.50 O8'
_cod_database_code               7216595