#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:52:19 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180238 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/24/7112459.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_7112459
loop_
_publ_author_name
'Liu, Gui-lei'
'Qin, Yong-jie'
'Jing, Lei'
'Wei, Gui-yuan'
'Li, Hui'
_publ_section_title
;
 Two novel MOF-74 analogs exhibiting unique luminescent selectivity.
;
_journal_issue                   17
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1699
_journal_page_last               1701
_journal_paper_doi               10.1039/c2cc37140e
_journal_volume                  49
_journal_year                    2013
_chemical_formula_sum            'C138 H116 N6 O46 Zn6'
_chemical_formula_weight         2986.59
_chemical_name_systematic
;
?
;
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                120.00
_cell_formula_units_Z            3
_cell_length_a                   31.864(5)
_cell_length_b                   31.864(5)
_cell_length_c                   12.846(3)
_cell_measurement_reflns_used    10855
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.4989
_cell_measurement_theta_min      3.0984
_cell_volume                     11295(4)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω 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  0.0480
_diffrn_reflns_av_sigmaI/netI    0.0334
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            25222
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    1.021
_exptl_absorpt_correction_T_max  0.9366
_exptl_absorpt_correction_T_min  0.7859
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             4602
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.081
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         4386
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0659
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1040P)²+79.5416P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1740
_refine_ls_wR_factor_ref         0.1809
_reflns_number_gt                3934
_reflns_number_total             4386
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7108869
_cod_data_source_file            c2cc37140e.txt
_cod_data_source_block           lgl101
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Rhombohedral' changed to
'rhombohedral' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        11295(3)
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7112459
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
O8 O 0.0466(4) 0.9441(3) 0.3863(9) 0.075(3) Uani 0.50 1 d P . .
H8A H 0.0434 0.9639 0.4256 0.090 Uiso 0.50 1 d PR . .
H8B H 0.0690 0.9597 0.3421 0.090 Uiso 0.50 1 d PR . .
C1 C 0.03920(15) 0.39411(16) 0.7008(3) 0.0244(9) Uani 1 1 d . . .
C2 C 0.05803(16) 0.44679(16) 0.6893(3) 0.0259(9) Uani 1 1 d . . .
H2 H 0.0568 0.4593 0.6247 0.031 Uiso 1 1 calc R . .
C3 C 0.07663(16) 0.47641(16) 0.7703(4) 0.0278(10) Uani 1 1 d . . .
H3 H 0.0782 0.4618 0.8317 0.033 Uiso 1 1 calc R . .
C4 C 0.09494(17) 0.52847(17) 0.7777(4) 0.0310(10) Uani 1 1 d . . .
C5 C 0.09291(17) 0.55734(17) 0.6988(4) 0.0313(10) Uani 1 1 d . . .
C6 C 0.1078(2) 0.60591(19) 0.7166(5) 0.0447(13) Uani 1 1 d . . .
H6 H 0.1059 0.6247 0.6633 0.054 Uiso 1 1 calc R . .
C7 C 0.1254(2) 0.6263(2) 0.8130(5) 0.0530(15) Uani 1 1 d . . .
H7 H 0.1346 0.6586 0.8247 0.064 Uiso 1 1 calc R . .
C8 C 0.1293(2) 0.5995(2) 0.8915(5) 0.0533(16) Uani 1 1 d . . .
H8 H 0.1419 0.6135 0.9558 0.064 Uiso 1 1 calc R . .
C9 C 0.1144(2) 0.5511(2) 0.8738(4) 0.0423(12) Uani 1 1 d . . .
H9 H 0.1173 0.5330 0.9272 0.051 Uiso 1 1 calc R . .
C10 C 0.09624(17) 0.30752(17) 0.7498(3) 0.0293(10) Uani 1 1 d . . .
C11 C 0.13022(17) 0.29237(18) 0.7091(4) 0.0298(10) Uani 1 1 d . . .
H11 H 0.1633 0.3138 0.7155 0.036 Uiso 1 1 calc R . .
C12 C 0.11590(18) 0.24987(18) 0.6643(4) 0.0328(11) Uani 1 1 d . . .
H12 H 0.0828 0.2289 0.6570 0.039 Uiso 1 1 calc R . .
C13 C 0.14864(18) 0.23357(18) 0.6255(4) 0.0329(11) Uani 1 1 d . . .
C14 C 0.13235(19) 0.19592(19) 0.5519(5) 0.0411(12) Uani 1 1 d . . .
C15 C 0.1633(2) 0.1802(2) 0.5161(4) 0.0433(13) Uani 1 1 d . . .
H15 H 0.1522 0.1555 0.4671 0.052 Uiso 1 1 calc R . .
C16 C 0.21010(19) 0.2010(2) 0.5524(4) 0.0396(12) Uani 1 1 d . . .
H16 H 0.2303 0.1898 0.5288 0.048 Uiso 1 1 calc R . .
C17 C 0.22716(18) 0.23834(19) 0.6236(4) 0.0380(12) Uani 1 1 d . . .
H17 H 0.2591 0.2528 0.6465 0.046 Uiso 1 1 calc R . .
C18 C 0.19672(18) 0.25431(18) 0.6611(4) 0.0335(11) Uani 1 1 d . . .
H18 H 0.2082 0.2790 0.7104 0.040 Uiso 1 1 calc R . .
C19 C -0.08917(17) 0.24000(18) 0.8146(4) 0.0319(11) Uani 1 1 d . . .
H19 H -0.0847 0.2508 0.8832 0.038 Uiso 1 1 calc R . .
C20 C -0.13422(17) 0.20356(17) 0.7857(4) 0.0313(10) Uani 1 1 d . . .
H20 H -0.1592 0.1901 0.8342 0.038 Uiso 1 1 calc R . .
C21 C -0.14237(16) 0.18689(16) 0.6837(3) 0.0260(9) Uani 1 1 d . . .
C22 C -0.10332(17) 0.20909(17) 0.6158(3) 0.0304(10) Uani 1 1 d . . .
H22 H -0.1071 0.1996 0.5465 0.036 Uiso 1 1 calc R . .
C23 C -0.05908(17) 0.24523(17) 0.6512(4) 0.0308(10) Uani 1 1 d . . .
H23 H -0.0334 0.2595 0.6045 0.037 Uiso 1 1 calc R . .
N1 N -0.05149(13) 0.26077(13) 0.7502(3) 0.0251(8) Uani 1 1 d . . .
O1 O 0.03296(11) 0.37666(11) 0.7913(2) 0.0262(7) Uani 1 1 d . . .
O2 O 0.00441(11) 0.30370(11) 0.9547(2) 0.0268(7) Uani 1 1 d . . .
O3 O 0.05091(11) 0.27842(12) 0.7433(3) 0.0321(7) Uani 1 1 d . . .
O4 O 0.11308(12) 0.34880(13) 0.7879(3) 0.0376(8) Uani 1 1 d . . .
O5 O 0.07549(14) 0.53728(13) 0.6048(3) 0.0393(8) Uani 1 1 d . . .
H5 H 0.0642 0.5523 0.5754 0.059 Uiso 1 1 calc R . .
O6 O 0.08641(15) 0.17654(18) 0.5183(4) 0.0700(15) Uani 1 1 d . . .
H6A H 0.0802 0.1541 0.4784 0.105 Uiso 1 1 calc R . .
O7 O 0.0000 0.0000 1.0000 0.0361(19) Uani 1 6 d S . .
H7A H 0.0000 0.0000 1.0660 0.043 Uiso 0.50 3 d SPR . .
H7B H 0.0175 0.0283 0.9750 0.043 Uiso 0.17 1 d PR . .
O9 O 0.0614(4) 0.1329(3) 0.7806(10) 0.067(3) Uani 0.42 1 d PU A 1
O9' O 0.0675(5) 0.1102(5) 0.9281(13) 0.078(4) Uani 0.36 1 d P B 1
O9" O 0.1155(8) 0.1358(11) 0.8183(16) 0.079(8) Uani 0.22 1 d P A 1
Zn1 Zn 0.016727(17) 0.309266(17) 0.80286(4) 0.0229(2) 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 0.0033 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'
Zn Zn 0.2839 1.4301 '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 C1 O2 121.0(4) . 8_554
O1 C1 C2 118.5(4) . .
O2 C1 C2 120.5(4) 8_554 .
C3 C2 C1 120.7(4) . .
C2 C3 C4 129.8(4) . .
C5 C4 C9 117.1(4) . .
C5 C4 C3 125.4(4) . .
C9 C4 C3 117.5(4) . .
O5 C5 C6 120.3(5) . .
O5 C5 C4 118.9(4) . .
C6 C5 C4 120.8(5) . .
C7 C6 C5 120.3(5) . .
C8 C7 C6 120.5(5) . .
C7 C8 C9 119.2(6) . .
C8 C9 C4 122.1(6) . .
O4 C10 O3 121.9(4) . .
O4 C10 C11 118.9(4) . .
O3 C10 C11 119.2(4) . .
C12 C11 C10 123.5(4) . .
C11 C12 C13 124.6(5) . .
C18 C13 C14 118.0(4) . .
C18 C13 C12 121.5(4) . .
C14 C13 C12 120.4(4) . .
O6 C14 C15 122.3(5) . .
O6 C14 C13 117.4(4) . .
C15 C14 C13 120.3(5) . .
C16 C15 C14 120.6(5) . .
C15 C16 C17 120.3(5) . .
C16 C17 C18 120.0(5) . .
C17 C18 C13 120.7(5) . .
N1 C19 C20 123.7(4) . .
C19 C20 C21 119.8(4) . .
C22 C21 C20 116.7(4) . .
C22 C21 C21 122.1(5) . 13_456
C20 C21 C21 121.3(5) . 13_456
C23 C22 C21 120.1(4) . .
N1 C23 C22 122.7(4) . .
C19 N1 C23 117.0(4) . .
C19 N1 Zn1 121.5(3) . .
C23 N1 Zn1 121.2(3) . .
C1 O1 Zn1 117.0(3) . .
C1 O2 Zn1 136.6(3) 6_455 .
C10 O3 Zn1 108.9(3) . .
O1 Zn1 O3 128.19(13) . .
O1 Zn1 O2 96.06(13) . .
O3 Zn1 O2 118.47(13) . .
O1 Zn1 N1 113.74(14) . .
O3 Zn1 N1 98.01(14) . .
O2 Zn1 N1 99.74(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.260(5) .
C1 O2 1.265(5) 8_554
C1 C2 1.481(6) .
C2 C3 1.329(6) .
C3 C4 1.461(6) .
C4 C5 1.392(7) .
C4 C9 1.407(7) .
C5 O5 1.349(6) .
C5 C6 1.392(7) .
C6 C7 1.380(9) .
C7 C8 1.369(9) .
C8 C9 1.386(8) .
C10 O4 1.246(6) .
C10 O3 1.271(6) .
C10 C11 1.483(6) .
C11 C12 1.325(7) .
C12 C13 1.466(7) .
C13 C18 1.408(7) .
C13 C14 1.406(7) .
C14 O6 1.344(6) .
C14 C15 1.387(7) .
C15 C16 1.377(8) .
C16 C17 1.379(7) .
C17 C18 1.388(7) .
C19 N1 1.330(6) .
C19 C20 1.371(7) .
C20 C21 1.388(6) .
C21 C22 1.389(6) .
C21 C21 1.502(9) 13_456
C22 C23 1.377(6) .
C23 N1 1.343(6) .
N1 Zn1 2.052(4) .
O1 Zn1 1.947(3) .
O2 C1 1.265(5) 6_455
O2 Zn1 1.980(3) .
O3 Zn1 1.952(3) .
O9 O9" 1.75(2) .
