A novel layered and pillared topology in a 3D open framework: synthesis, crystal structure and magnetic propertiesElectronic supplementary information (ESI) available: Fig. S1: showing the brick-walled shaped view of the [{Cu3(malonate)2(H2O)2}]n layer; Fig. S2: space-filled diagram showing channels viewed down x-axis. See http://www.rsc.org/suppdata/nj/b2/b208650f/
Sain, Saugata; Kumar Maji, Tapas; Mostafa, Golam; Lu, Tian-Huey; Ray Chaudhuri, Nirmalendu; New Journal of Chemistry 27 (2003) 185–; doi:10.1039/b208650f

data_7050449
_publ_section_title
;
 A novel layered and pillared topology in a 3D open framework:
 synthesis, crystal structure and magnetic propertiesElectronic
 supplementary information (ESI) available: Fig. S1: showing the
 brick-walled shaped view of the [{Cu3(malonate)2(H2O)2}]n layer; Fig.
 S2: space-filled diagram showing channels viewed down x-axis. See
 http://www.rsc.org/suppdata/nj/b2/b208650f/
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              185
_journal_paper_doi               10.1039/b208650f
_journal_volume                  27
_journal_year                    2003
_chemical_formula_moiety         'C42 H44 Cu3 N6 O10, 2(N O3), 2(H2 O)'
_chemical_formula_sum            'C42 H48 Cu3 N8 O18'
_chemical_formula_weight         1143.53
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.352(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.3890(14)
_cell_length_b                   16.3111(16)
_cell_length_c                   10.9990(11)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    293(2)
_cell_volume                     2401.4(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Ortep-3 for windows (Farrugia, 1997)'
_computing_publication_material  'Platon99 (Spek, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0597
_diffrn_reflns_av_sigmaI/netI    0.1010
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14940
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    1.399
_exptl_absorpt_correction_T_max  0.95908
_exptl_absorpt_correction_T_min  0.82258
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Parallelopiped
_exptl_crystal_F_000             1174
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.733
_refine_diff_density_min         -0.981
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.891
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     361
_refine_ls_number_reflns         5727
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.911
_refine_ls_R_factor_all          0.1090
_refine_ls_R_factor_gt           0.0479
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0482P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0965
_refine_ls_wR_factor_ref         0.1110
_reflns_number_gt                3109
_reflns_number_total             5727
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b208650f.txt
_cod_data_source_block           CIF_of_Complex_1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7050449