[Cu4OCl6(DABCO)2]·0.5DABCO·4CH3OH (“MFU-5”): Modular synthesis of a zeolite-like metal-organic framework constructed from tetrahedral {Cu4OCl6} secondary building units and linear organic linkers
Liu, Ying-Ya; Grzywa, Maciej; Weil, Matthias; Volkmer, Dirk; Journal of Solid State Chemistry 183 (2010) 208–217; doi:10.1016/j.jssc.2009.10.026

data_1563780
_publ_section_title
;
 [Cu4OCl6(DABCO)2]&#x00B7;0.5DABCO&#x00B7;4CH3OH (&#x201C;MFU-5&#x201D;):
 Modular synthesis of a zeolite-like metal-organic framework constructed
 from tetrahedral {Cu4OCl6} secondary building units and linear organic
 linkers
;
_journal_issue                   1
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              208
_journal_page_last               217
_journal_paper_doi               10.1016/j.jssc.2009.10.026
_journal_volume                  183
_journal_year                    2010
_chemical_formula_moiety
;C12 H24 Cl6 N4 O1 Cu4, 
0.5(C6 H12 N2) 4(C1 H7 O1)
;
_chemical_formula_sum            'C19 H46 Cl6 Cu4 N5 O5'
_chemical_formula_weight         891.47
_space_group_IT_number           192
_space_group_name_Hall           '-P 6 2c'
_space_group_name_H-M_alt        'P 6/m c c'
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      192
_symmetry_space_group_name_Hall  '-P 6 2c'
_symmetry_space_group_name_H-M   'P 6/m c c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            12
_cell_length_a                   25.645(9)
_cell_length_b                   25.645(9)
_cell_length_c                   17.105(11)
_cell_measurement_reflns_used    3593
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.243
_cell_measurement_theta_min      2.703
_cell_volume                     9742(8)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Mercury 1.4.2'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w- and \f-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1488
_diffrn_reflns_av_sigmaI/netI    0.0344
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            51791
_diffrn_reflns_theta_full        20.44
_diffrn_reflns_theta_max         20.44
_diffrn_reflns_theta_min         2.86
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.116
_exptl_absorpt_correction_T_max  0.9123
_exptl_absorpt_correction_T_min  0.7062
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS (Bruker, 2008)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.823
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal column'
_exptl_crystal_F_000             5436
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.383
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.153
_refine_ls_extinction_coef       0.00023(10)
_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   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         1690
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0486
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0817P)^2^+149.7504P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1398
_refine_ls_wR_factor_ref         0.1633
_reflns_number_gt                1302
_reflns_number_total             1690
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            JSSC-2010-183-208.cif
_cod_data_source_block           1
_cod_database_code               1563780