#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/44/1514496.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_1514496
loop_
_publ_author_name
'Wang, Jun-Hao'
'Li, Mian'
'Li, Dan'
_publ_section_title
;
 A dynamic, luminescent and entangled MOF as a qualitative sensor for
 volatile organic solvents and a quantitative monitor for acetonitrile
 vapour
;
_journal_issue                   4
_journal_name_full               'Chemical Science'
_journal_page_first              1793
_journal_paper_doi               10.1039/c3sc00016h
_journal_volume                  4
_journal_year                    2013
_chemical_formula_sum            'C20 H21 Cu3 N8 O0'
_chemical_formula_weight         564.07
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                66.620(5)
_cell_angle_beta                 89.182(4)
_cell_angle_gamma                69.908(4)
_cell_formula_units_Z            2
_cell_length_a                   11.4262(5)
_cell_length_b                   11.4509(5)
_cell_length_c                   12.5243(7)
_cell_measurement_reflns_used    3497
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      72.9678
_cell_measurement_theta_min      3.8811
_cell_volume                     1398.37(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0480
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9078
_diffrn_reflns_theta_full        73.12
_diffrn_reflns_theta_max         73.12
_diffrn_reflns_theta_min         3.88
_exptl_absorpt_coefficient_mu    2.804
_exptl_absorpt_correction_T_max  0.8725
_exptl_absorpt_correction_T_min  0.6784
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
;
_refine_diff_density_max         1.448
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         5390
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0621
_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/[σ²(Fo²)+(0.1422P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1940
_refine_ls_wR_factor_ref         0.2170
_reflns_number_gt                3987
_reflns_number_total             5390
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3sc00016h.txt
_cod_data_source_block           Cu-MeCN-RT
_cod_original_cell_volume        1398.38(12)
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               1514496
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Cu1 Cu 0.12706(7) 0.81901(7) -0.08289(6) 0.0602(2) Uani 1 1 d .
N1 N 0.7803(4) 1.2307(5) 0.4171(4) 0.0625(10) Uani 1 1 d .
C1 C 0.6025(9) 1.5043(11) 0.1402(8) 0.121(3) Uani 1 1 d .
H1A H 0.5471 1.5822 0.1512 0.181 Uiso 1 1 calc R
H1B H 0.5587 1.4864 0.0872 0.181 Uiso 1 1 calc R
H1C H 0.6743 1.5227 0.1080 0.181 Uiso 1 1 calc R
N2 N 0.7584(4) 1.3410(5) 0.3150(4) 0.0681(11) Uani 1 1 d .
H2 H 0.8118 1.3801 0.2910 0.082 Uiso 1 1 calc R
C2 C 0.6446(6) 1.3842(7) 0.2540(6) 0.0745(15) Uani 1 1 d .
Cu2 Cu -0.04699(7) 1.13210(9) -0.49394(7) 0.0663(3) Uani 1 1 d .
N3 N 0.3415(4) 1.2249(4) 0.1934(4) 0.0566(9) Uani 1 1 d .
C3 C 0.5887(5) 1.2972(7) 0.3199(6) 0.0723(15) Uani 1 1 d .
Cu3 Cu 0.18414(7) 1.36329(7) -0.78168(7) 0.0583(2) Uani 1 1 d .
C4 C 0.6755(5) 1.2027(6) 0.4218(6) 0.0658(12) Uani 1 1 d .
N4 N 0.1281(4) 1.0932(5) -0.1372(5) 0.0664(11) Uani 1 1 d .
H4 H 0.1070 1.1135 -0.2099 0.080 Uiso 1 1 calc R
N5 N 0.1518(4) 0.9673(4) -0.0480(4) 0.0580(9) Uani 1 1 d .
C5 C 0.6652(8) 1.0828(9) 0.5264(8) 0.105(3) Uani 1 1 d .
H5A H 0.7012 1.0009 0.5139 0.158 Uiso 1 1 calc R
H5B H 0.5782 1.0993 0.5354 0.158 Uiso 1 1 calc R
H5C H 0.7097 1.0722 0.5961 0.158 Uiso 1 1 calc R
C6 C 0.4596(6) 1.3003(9) 0.2914(8) 0.088(2) Uani 1 1 d .
H6A H 0.4053 1.3943 0.2439 0.106 Uiso 1 1 calc R
H6B H 0.4251 1.2689 0.3641 0.106 Uiso 1 1 calc R
N6 N 0.0652(5) 0.9245(5) -0.2483(4) 0.0685(11) Uani 1 1 d .
C7 C 0.4573(5) 1.2135(6) 0.2266(6) 0.0698(14) Uani 1 1 d .
N7 N 0.0325(5) 1.2584(6) -0.5978(5) 0.0769(13) Uani 1 1 d .
C8 C 0.5643(6) 1.1272(10) 0.2049(9) 0.104(3) Uani 1 1 d .
H8 H 0.6437 1.1216 0.2280 0.125 Uiso 1 1 calc R
N8 N 0.1698(5) 1.5374(5) -0.9032(5) 0.0772(13) Uani 1 1 d .
C9 C 0.5510(6) 1.0497(11) 0.1485(11) 0.125(4) Uani 1 1 d .
H9 H 0.6217 0.9896 0.1347 0.150 Uiso 1 1 calc R
C10 C 0.4324(6) 1.0621(10) 0.1129(10) 0.112(3) Uani 1 1 d .
H10 H 0.4217 1.0125 0.0728 0.135 Uiso 1 1 calc R
C11 C 0.3276(5) 1.1510(7) 0.1381(7) 0.0749(16) Uani 1 1 d .
C12 C 0.1926(5) 1.1697(9) 0.1075(8) 0.094(2) Uani 1 1 d .
H12A H 0.1613 1.1267 0.1793 0.112 Uiso 1 1 calc R
H12B H 0.1419 1.2668 0.0739 0.112 Uiso 1 1 calc R
C13 C 0.1229(9) 1.3253(8) -0.1807(10) 0.116(3) Uani 1 1 d .
H13A H 0.1949 1.3257 -0.2209 0.174 Uiso 1 1 calc R
H13B H 0.1122 1.3807 -0.1378 0.174 Uiso 1 1 calc R
H13C H 0.0492 1.3615 -0.2369 0.174 Uiso 1 1 calc R
C14 C 0.1420(5) 1.1817(6) -0.0971(7) 0.0774(17) Uani 1 1 d .
C15 C 0.1746(5) 1.1115(7) 0.0224(7) 0.0715(15) Uani 1 1 d .
C16 C 0.1800(4) 0.9785(6) 0.0492(5) 0.0613(12) Uani 1 1 d .
C17 C 0.2145(7) 0.8592(8) 0.1648(6) 0.0854(18) Uani 1 1 d .
H17A H 0.2270 0.7778 0.1535 0.128 Uiso 1 1 calc R
H17B H 0.1481 0.8726 0.2116 0.128 Uiso 1 1 calc R
H17C H 0.2908 0.8497 0.2043 0.128 Uiso 1 1 calc R
C18 C 0.0229(5) 0.9979(6) -0.3431(5) 0.0621(12) Uani 1 1 d .
C19 C 0.0901(5) 1.3019(5) -0.6644(5) 0.0601(11) Uani 1 1 d .
C20 C 0.1572(6) 1.6412(6) -0.9727(5) 0.0670(13) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 '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
C20 Cu1 N6 136.7(2) 1_546 .
C20 Cu1 N5 125.2(2) 1_546 .
N6 Cu1 N5 98.10(19) . .
C4 N1 N2 104.8(4) . .
C4 N1 Cu2 134.9(4) . 1_656
N2 N1 Cu2 119.2(3) . 1_656
C2 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C2 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
N1 N2 C2 113.3(5) . .
N1 N2 H2 123.4 . .
C2 N2 H2 123.4 . .
N2 C2 C3 105.8(5) . .
N2 C2 C1 121.5(7) . .
C3 C2 C1 132.6(6) . .
C18 Cu2 N1 134.8(2) . 1_454
C18 Cu2 N7 125.3(2) . .
N1 Cu2 N7 97.8(2) 1_454 .
C18 Cu2 Cu2 71.97(18) . 2_574
N1 Cu2 Cu2 106.52(14) 1_454 2_574
N7 Cu2 Cu2 111.86(19) . 2_574
C11 N3 C7 119.6(4) . .
C11 N3 Cu3 119.6(3) . 1_556
C7 N3 Cu3 120.7(3) . 1_556
C2 C3 C4 106.3(5) . .
C2 C3 C6 127.5(7) . .
C4 C3 C6 126.2(7) . .
C19 Cu3 N8 135.5(2) . .
C19 Cu3 N3 120.0(2) . 1_554
N8 Cu3 N3 104.4(2) . 1_554
N1 C4 C3 109.8(5) . .
N1 C4 C5 120.1(6) . .
C3 C4 C5 130.1(6) . .
C14 N4 N5 111.4(5) . .
C14 N4 H4 124.3 . .
N5 N4 H4 124.3 . .
C16 N5 N4 105.6(4) . .
C16 N5 Cu1 134.8(4) . .
N4 N5 Cu1 119.4(3) . .
C4 C5 H5A 109.5 . .
C4 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C4 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C3 C6 C7 114.3(5) . .
C3 C6 H6A 108.7 . .
C7 C6 H6A 108.7 . .
C3 C6 H6B 108.7 . .
C7 C6 H6B 108.7 . .
H6A C6 H6B 107.6 . .
C18 N6 Cu1 173.0(5) . .
N3 C7 C8 121.9(5) . .
N3 C7 C6 114.1(5) . .
C8 C7 C6 123.9(5) . .
C19 N7 Cu2 161.8(6) . .
C9 C8 C7 118.9(6) . .
C9 C8 H8 120.5 . .
C7 C8 H8 120.5 . .
C20 N8 Cu3 177.4(6) . .
C10 C9 C8 119.5(6) . .
C10 C9 H9 120.3 . .
C8 C9 H9 120.3 . .
C9 C10 C11 118.8(6) . .
C9 C10 H10 120.6 . .
C11 C10 H10 120.6 . .
N3 C11 C10 121.3(5) . .
N3 C11 C12 114.9(5) . .
C10 C11 C12 123.8(5) . .
C15 C12 C11 114.7(5) . .
C15 C12 H12A 108.6 . .
C11 C12 H12A 108.6 . .
C15 C12 H12B 108.6 . .
C11 C12 H12B 108.6 . .
H12A C12 H12B 107.6 . .
C14 C13 H13A 109.5 . .
C14 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C14 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
N4 C14 C15 106.6(5) . .
N4 C14 C13 120.4(8) . .
C15 C14 C13 132.9(7) . .
C14 C15 C16 106.0(5) . .
C14 C15 C12 126.4(7) . .
C16 C15 C12 127.5(7) . .
N5 C16 C15 110.4(5) . .
N5 C16 C17 120.8(5) . .
C15 C16 C17 128.8(6) . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
N6 C18 Cu2 174.2(5) . .
N7 C19 Cu3 174.4(5) . .
N8 C20 Cu1 175.8(6) . 1_564
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 C20 1.863(5) 1_546
Cu1 N6 1.928(5) .
Cu1 N5 2.019(4) .
N1 C4 1.337(7) .
N1 N2 1.343(7) .
N1 Cu2 1.986(4) 1_656
C1 C2 1.471(11) .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
N2 C2 1.343(7) .
N2 H2 0.8600 .
C2 C3 1.361(10) .
Cu2 C18 1.861(5) .
Cu2 N1 1.986(4) 1_454
Cu2 N7 1.997(5) .
Cu2 Cu2 2.9080(18) 2_574
N3 C11 1.334(7) .
N3 C7 1.340(7) .
N3 Cu3 2.064(4) 1_556
C3 C4 1.409(9) .
C3 C6 1.508(8) .
Cu3 C19 1.860(5) .
Cu3 N8 1.921(5) .
Cu3 N3 2.064(4) 1_554
C4 C5 1.514(10) .
N4 C14 1.350(8) .
N4 N5 1.365(6) .
N4 H4 0.8600 .
N5 C16 1.328(7) .
C5 H5A 0.9600 .
C5 H5B 0.9600 .
C5 H5C 0.9600 .
C6 C7 1.519(8) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
N6 C18 1.139(7) .
C7 C8 1.386(9) .
N7 C19 1.121(8) .
C8 C9 1.379(10) .
C8 H8 0.9300 .
N8 C20 1.121(8) .
C9 C10 1.375(10) .
C9 H9 0.9300 .
C10 C11 1.407(9) .
C10 H10 0.9300 .
C11 C12 1.516(7) .
C12 C15 1.512(9) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 C14 1.497(10) .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 C15 1.371(10) .
C15 C16 1.403(8) .
C16 C17 1.482(9) .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C20 Cu1 1.863(5) 1_564
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.074 0.500 0.500 334 48 ' '
