A new 2D network built from potassium sandwiches {K[CuII3(bdap)3]2} and {(μ1,3-SCN)3CuI(NCS)} anions: structure and magnetic behaviour
El Fallah, M. Salah; Badyine, Fatima; Vicente, Ramon; Escuer, Albert; Solans, Xavier; Font-Bardia, Mercè; Chemical Communications (Cambridge, United Kingdom)  (2006) 3113–3115; doi:10.1039/b605078f

data_7101298
_publ_section_title
;
 A new 2D network built from potassium sandwiches {K[CuII3(bdap)3]2} and
 {(\m1,3-SCN)3CuI(NCS)} anions: structure and magnetic behaviour
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   29
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              3113
_journal_page_last               3115
_journal_paper_doi               10.1039/b605078f
_journal_year                    2006
_chemical_formula_moiety         'C24 H54 Cu7 K N18 O6 S6, 2(C N S)'
_chemical_formula_sum            'C26 H54 Cu7 K N20 O6 S8'
_chemical_formula_weight         1483.25
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2b'
_symmetry_space_group_name_H-M   'P b c 21'
_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                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.531(1)
_cell_length_b                   21.440(1)
_cell_length_c                   22.895(1)
_cell_measurement_reflns_used    7843
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.74
_cell_measurement_theta_min      4.35
_cell_volume                     5169.3(6)
_computing_cell_refinement       automar
_computing_data_collection       marxds
_computing_data_reduction        marscale
_computing_molecular_graphics    ortep3.2
_computing_publication_material  platon
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    shelxs97
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.914
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measurement_device_type  'MAR340 with image plate detector'
_diffrn_measurement_method       phi-scan
_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  0.0372
_diffrn_reflns_av_sigmaI/netI    0.0262
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            15271
_diffrn_reflns_theta_full        31.79
_diffrn_reflns_theta_max         31.79
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    3.288
_exptl_absorpt_correction_T_max  0.71
_exptl_absorpt_correction_T_min  0.54
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.906
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2992
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.091
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.062(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.220
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         8234
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.220
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0480
_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^)+(0.0423P)^2^+1.0028P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0865
_refine_ls_wR_factor_ref         0.0907
_reflns_number_gt                7514
_reflns_number_total             8234
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b605078f.txt
_cod_original_sg_symbol_H-M      Pbc21
_cod_database_code               7101298