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#$Date: 2021-06-29 13:19:23 +0300 (Tue, 29 Jun 2021) $
#$Revision: 266775 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/37/1563780.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1563780
loop_
_publ_author_name
'Liu, Ying-Ya'
'Grzywa, Maciej'
'Weil, Matthias'
'Volkmer, Dirk'
_publ_section_title
;
 [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
;
_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       'ω- and φ-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+0.001xFc²λ³/sin(2θ)]^-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/[σ²(Fo²)+(0.0817P)²+149.7504P] where P=(Fo²+2Fc²)/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>2σ(I)
_cod_data_source_file            JSSC-2010-183-208.cif
_cod_data_source_block           1
_cod_database_code               1563780
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z'
'y, -x+y, z'
'x-y, x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z'
'-y, x-y, -z'
'-x+y, -x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.76474(8) 0.57884(8) 0.0000 0.0149(6) Uani 1 2 d S . .
Cu2 Cu 0.66304(8) 0.61026(8) 0.0000 0.0145(6) Uani 1 2 d S . .
Cu3 Cu 0.64715(6) 0.49757(6) -0.09080(8) 0.0148(5) Uani 1 1 d . . .
Cl1 Cl 0.76964(18) 0.67490(18) 0.0000 0.0305(12) Uani 1 2 d S . .
Cl2 Cl 0.74787(12) 0.52810(13) -0.12703(17) 0.0256(8) Uani 1 1 d . . .
Cl3 Cl 0.60671(14) 0.56407(14) 0.11501(18) 0.0308(9) Uani 1 1 d . . .
Cl4 Cl 0.60120(18) 0.41462(17) 0.0000 0.0218(10) Uani 1 2 d S . .
O1 O 0.6809(4) 0.5460(4) 0.0000 0.012(2) Uani 1 2 d S . .
N1 N 0.8531(5) 0.6090(5) 0.0000 0.014(3) Uani 1 2 d S . .
N2 N 0.9672(5) 0.6419(5) 0.0000 0.013(3) Uani 1 2 d S . .
N3 N 0.6083(4) 0.4498(4) -0.1873(5) 0.014(2) Uani 1 1 d . . .
C1 C 0.8838(5) 0.6467(5) 0.0691(7) 0.022(3) Uani 1 1 d . . .
C2 C 0.9502(5) 0.6646(5) 0.0694(7) 0.025(3) Uani 1 1 d . . .
C3 C 0.8620(7) 0.5572(7) 0.0000 0.024(4) Uani 1 2 d S . .
C4 C 0.9264(7) 0.5748(7) 0.0000 0.028(5) Uani 1 2 d S . .
C5 C 0.6227(5) 0.4014(5) -0.2082(7) 0.019(3) Uani 1 1 d . . .
C6 C 0.5415(4) 0.4200(5) -0.1761(7) 0.018(3) Uani 1 1 d . . .
C7 C 0.6261(5) 0.4908(5) -0.2570(7) 0.019(3) Uani 1 1 d . . .
H1A H 0.8647 0.6244 0.1164 0.034 Uiso 1 1 calc R . .
H1B H 0.8802 0.6826 0.0682 0.034 Uiso 1 1 calc R . .
H2A H 0.9746 0.7082 0.0709 0.038 Uiso 1 1 calc R . .
H2B H 0.9588 0.6489 0.1162 0.038 Uiso 1 1 calc R . .
H3A H 0.8428 0.5328 -0.0458 0.037 Uiso 1 1 calc R . .
H3B H 0.8428 0.5328 0.0458 0.037 Uiso 1 1 calc R . .
H4A H 0.9348 0.5579 -0.0458 0.041 Uiso 0.50 1 calc PR . .
H4B H 0.9348 0.5579 0.0458 0.041 Uiso 0.50 1 calc PR . .
H5A H 0.6041 0.3687 -0.1707 0.029 Uiso 1 1 calc R . .
H5B H 0.6659 0.4175 -0.2065 0.029 Uiso 1 1 calc R . .
H6A H 0.5291 0.4501 -0.1765 0.027 Uiso 1 1 calc R . .
H6B H 0.5304 0.3995 -0.1260 0.027 Uiso 1 1 calc R . .
H7A H 0.6661 0.5009 -0.2743 0.028 Uiso 1 1 calc R . .
H7B H 0.6267 0.5277 -0.2431 0.028 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Cu1 N1 176.8(5) . .
O1 Cu1 Cl1 85.5(3) . .
N1 Cu1 Cl1 97.8(4) . .
O1 Cu1 Cl2 84.46(15) . .
N1 Cu1 Cl2 94.05(17) . .
Cl1 Cu1 Cl2 116.61(8) . .
O1 Cu1 Cl2 84.46(15) . 16
N1 Cu1 Cl2 94.05(17) . 16
Cl1 Cu1 Cl2 116.61(8) . 16
Cl2 Cu1 Cl2 124.32(17) . 16
O1 Cu2 N2 178.3(5) . 14_565
O1 Cu2 Cl3 85.34(17) . 16
N2 Cu2 Cl3 93.7(2) 14_565 16
O1 Cu2 Cl3 85.34(17) . .
N2 Cu2 Cl3 93.7(2) 14_565 .
Cl3 Cu2 Cl3 111.73(18) 16 .
O1 Cu2 Cl1 85.0(3) . .
N2 Cu2 Cl1 96.7(4) 14_565 .
Cl3 Cu2 Cl1 123.10(9) 16 .
Cl3 Cu2 Cl1 123.10(9) . .
O1 Cu3 N3 175.9(4) . .
O1 Cu3 Cl2 86.1(3) . .
N3 Cu3 Cl2 96.5(3) . .
O1 Cu3 Cl4 85.0(2) . .
N3 Cu3 Cl4 96.7(3) . .
Cl2 Cu3 Cl4 115.45(13) . .
O1 Cu3 Cl3 84.0(3) . 16
N3 Cu3 Cl3 91.9(3) . 16
Cl2 Cu3 Cl3 119.90(12) . 16
Cl4 Cu3 Cl3 122.41(14) . 16
Cu2 Cl1 Cu1 80.40(13) . .
Cu3 Cl2 Cu1 79.54(10) . .
Cu2 Cl3 Cu3 80.95(10) . 16
Cu3 Cl4 Cu3 80.15(14) 16 .
Cu1 O1 Cu3 109.8(3) . .
Cu1 O1 Cu3 109.8(3) . 16
Cu3 O1 Cu3 109.2(5) . 16
Cu1 O1 Cu2 109.1(5) . .
Cu3 O1 Cu2 109.5(3) . .
Cu3 O1 Cu2 109.5(3) 16 .
C3 N1 C1 108.7(8) . .
C3 N1 C1 108.7(8) . 16
C1 N1 C1 106.1(12) . 16
C3 N1 Cu1 108.1(9) . .
C1 N1 Cu1 112.6(7) . .
C1 N1 Cu1 112.6(7) 16 .
C2 N2 C2 106.6(12) 16 .
C2 N2 C4 106.1(8) 16 .
C2 N2 C4 106.1(8) . .
C2 N2 Cu2 113.4(7) 16 15_655
C2 N2 Cu2 113.4(7) . 15_655
C4 N2 Cu2 110.8(9) . 15_655
C6 N3 C7 109.1(8) . .
C6 N3 C5 107.3(8) . .
C7 N3 C5 106.0(8) . .
C6 N3 Cu3 107.4(6) . .
C7 N3 Cu3 110.1(6) . .
C5 N3 Cu3 116.7(6) . .
N1 C1 C2 110.4(10) . .
N2 C2 C1 112.5(10) . .
N1 C3 C4 112.5(13) . .
C3 C4 N2 112.4(13) . .
N3 C5 C5 109.5(6) . 10_664
N3 C6 C7 109.4(8) . 10_664
N3 C7 C6 109.2(8) . 10_664
N1 C1 H1A 109.6 . .
C2 C1 H1A 109.6 . .
N1 C1 H1B 109.6 . .
C2 C1 H1B 109.6 . .
H1A C1 H1B 108.1 . .
N2 C2 H2A 109.1 . .
C1 C2 H2A 109.1 . .
N2 C2 H2B 109.1 . .
C1 C2 H2B 109.1 . .
H2A C2 H2B 107.8 . .
N1 C3 H3A 109.1 . .
C4 C3 H3A 109.1 . .
N1 C3 H3B 109.1 . .
C4 C3 H3B 109.1 . .
H3A C3 H3B 107.8 . .
C3 C4 H4A 109.1 . .
N2 C4 H4A 109.1 . .
C3 C4 H4B 109.1 . .
N2 C4 H4B 109.1 . .
H4A C4 H4B 107.9 . .
N3 C5 H5A 109.8 . .
C5 C5 H5A 109.8 10_664 .
N3 C5 H5B 109.8 . .
C5 C5 H5B 109.8 10_664 .
H5A C5 H5B 108.2 . .
N3 C6 H6A 109.8 . .
C7 C6 H6A 109.8 10_664 .
N3 C6 H6B 109.8 . .
C7 C6 H6B 109.8 10_664 .
H6A C6 H6B 108.2 . .
N3 C7 H7A 109.8 . .
C6 C7 H7A 109.8 10_664 .
N3 C7 H7B 109.8 . .
C6 C7 H7B 109.8 10_664 .
H7A C7 H7B 108.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.876(9) .
Cu1 N1 1.995(12) .
Cu1 Cl1 2.403(5) .
Cu1 Cl2 2.457(3) .
Cu1 Cl2 2.457(3) 16
Cu2 O1 1.919(9) .
Cu2 N2 1.979(12) 14_565
Cu2 Cl3 2.377(3) 16
Cu2 Cl3 2.377(3) .
Cu2 Cl1 2.385(4) .
Cu3 O1 1.905(6) .
Cu3 N3 2.000(9) .
Cu3 Cl2 2.376(3) .
Cu3 Cl4 2.412(3) .
Cu3 Cl3 2.434(3) 16
Cl3 Cu3 2.434(3) 16
Cl4 Cu3 2.412(3) 16
O1 Cu3 1.905(6) 16
N1 C3 1.46(2) .
N1 C1 1.479(13) .
N1 C1 1.479(13) 16
N2 C2 1.480(13) 16
N2 C2 1.480(13) .
N2 C4 1.50(2) .
N2 Cu2 1.979(12) 15_655
N3 C6 1.500(13) .
N3 C7 1.501(14) .
N3 C5 1.504(13) .
C1 C2 1.527(16) .
C3 C4 1.48(2) .
C5 C5 1.56(2) 10_664
C6 C7 1.552(16) 10_664
C7 C6 1.552(16) 10_664
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
