#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:30:31 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179483 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/80/4338067.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_4338067
loop_
_publ_author_name
'Fu, Hong-Ru'
'Kang, Yao'
'Zhang, Jian'
_publ_section_title
;
 Highly Selective Sorption of Small Hydrocarbons and Photocatalytic
 Properties of Three Metal-Organic Frameworks Based on
 Tris(4-(1H-imidazol-1-yl)phenyl)amine Ligand.
;
_journal_issue                   8
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4209
_journal_page_last               4214
_journal_paper_doi               10.1021/ic5003226
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C27 H21 Cd Cl2 N7'
_chemical_formula_sum            'C27 H21 Cd Cl2 N7'
_chemical_formula_weight         626.82
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           52
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2bc'
_symmetry_space_group_name_H-M   'P n n a'
_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            8
_cell_length_a                   25.6632(5)
_cell_length_b                   15.0315(3)
_cell_length_c                   17.7572(3)
_cell_measurement_reflns_used    8771
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      74.4189
_cell_measurement_theta_min      3.4047
_cell_volume                     6850.0(2)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_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      293(2)
_diffrn_detector_area_resol_mean none
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0327
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16618
_diffrn_reflns_theta_full        74.58
_diffrn_reflns_theta_max         74.58
_diffrn_reflns_theta_min         3.44
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    6.731
_exptl_absorpt_correction_T_max  0.364
_exptl_absorpt_correction_T_min  0.342
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2512
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
;
_refine_diff_density_max         1.654
_refine_diff_density_min         -1.476
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         6845
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0543
_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)+(0.0836P)²+12.5820P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1489
_refine_ls_wR_factor_ref         0.1523
_reflns_number_gt                5938
_reflns_number_total             7027
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5003226_si_002.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/automatic-downloads/rss-feeds/ACS/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 

 Adding full bibliography for 4338066--4338068.cif.
;
_cod_original_sg_symbol_H-M      Pnna
_cod_database_code               4338067
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z'
'x, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'-x, y-1/2, z-1/2'
'x-1/2, -y-1/2, 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
Cd1 Cd -0.809696(10) 0.424848(18) -0.543045(14) 0.02467(12) Uani 1 1 d .
Cl2 Cl -0.82516(4) 0.25149(7) -0.54445(5) 0.0318(2) Uani 1 1 d .
Cl1 Cl -0.70595(4) 0.40222(8) -0.53963(6) 0.0350(2) Uani 1 1 d .
N6 N -0.71030(12) 0.6096(2) -1.29672(17) 0.0235(6) Uani 1 1 d .
N7 N -0.84363(14) 0.6743(3) -1.05190(18) 0.0312(8) Uani 1 1 d .
N1 N -0.80740(14) 0.4275(2) -0.6721(2) 0.0296(8) Uani 1 1 d .
N3 N -1.09870(13) 0.9445(2) -1.05311(19) 0.0279(7) Uani 1 1 d .
N2 N -0.81251(17) 0.4684(3) -0.7911(2) 0.0384(9) Uani 1 1 d .
N4 N -1.01860(15) 0.8990(3) -1.0699(2) 0.0387(9) Uani 1 1 d .
N5 N -0.68523(13) 0.5830(2) -1.4136(2) 0.0259(7) Uani 1 1 d .
C10 C -1.06685(15) 0.8759(3) -1.0495(2) 0.0290(9) Uani 1 1 d .
H10A H -1.0766 0.8190 -1.0348 0.035 Uiso 1 1 calc R
C7 C -0.83467(16) 0.6235(3) -0.9853(2) 0.0310(9) Uani 1 1 d .
C3 C -0.8019(5) 0.3803(4) -0.7899(3) 0.130(5) Uani 1 1 d .
H3A H -0.7971 0.3437 -0.8315 0.156 Uiso 1 1 calc R
C6 C -0.8252(2) 0.5342(3) -0.9906(2) 0.0377(10) Uani 1 1 d .
H6A H -0.8235 0.5073 -1.0376 0.045 Uiso 1 1 calc R
C5 C -0.81812(19) 0.4835(3) -0.9261(2) 0.0347(10) Uani 1 1 d .
H5A H -0.8126 0.4226 -0.9302 0.042 Uiso 1 1 calc R
C1 C -0.81401(15) 0.4944(3) -0.7187(2) 0.0275(8) Uani 1 1 d .
H1A H -0.8191 0.5529 -0.7034 0.033 Uiso 1 1 calc R
C20 C -0.64272(16) 0.5789(3) -1.3668(2) 0.0351(10) Uani 1 1 d .
H20A H -0.6089 0.5668 -1.3824 0.042 Uiso 1 1 calc R
C4 C -0.81916(17) 0.5223(3) -0.8570(2) 0.0304(9) Uani 1 1 d .
C25 C -0.81052(15) 0.6599(3) -1.1150(2) 0.0266(8) Uani 1 1 d .
C19 C -0.72474(15) 0.6032(2) -1.3697(2) 0.0223(7) Uani 1 1 d .
H19A H -0.7586 0.6120 -1.3869 0.027 Uiso 1 1 calc R
C27 C -0.72413(15) 0.6592(3) -1.1677(2) 0.0278(8) Uani 1 1 d .
H27A H -0.6886 0.6701 -1.1629 0.033 Uiso 1 1 calc R
C24 C -0.82981(15) 0.6266(3) -1.1819(2) 0.0299(9) Uani 1 1 d .
H24A H -0.8653 0.6154 -1.1867 0.036 Uiso 1 1 calc R
C21 C -0.65699(16) 0.5950(3) -1.2950(2) 0.0351(10) Uani 1 1 d .
H21A H -0.6355 0.5960 -1.2529 0.042 Uiso 1 1 calc R
C26 C -0.75735(16) 0.6758(3) -1.1075(2) 0.0299(8) Uani 1 1 d .
H26A H -0.7441 0.6975 -1.0623 0.036 Uiso 1 1 calc R
C22 C -0.74382(14) 0.6267(2) -1.23456(19) 0.0224(7) Uani 1 1 d .
C16 C -0.88800(17) 0.7294(3) -1.0577(2) 0.0324(9) Uani 1 1 d .
C18 C -0.93263(16) 0.8533(3) -1.1150(3) 0.0367(10) Uani 1 1 d .
H18A H -0.9333 0.8986 -1.1506 0.044 Uiso 1 1 calc R
C17 C -0.88967(16) 0.7980(3) -1.1098(2) 0.0352(10) Uani 1 1 d .
H17A H -0.8615 0.8070 -1.1418 0.042 Uiso 1 1 calc R
C13 C -0.97425(17) 0.8412(3) -1.0673(3) 0.0378(10) Uani 1 1 d .
C2 C -0.7996(4) 0.3554(4) -0.7163(3) 0.095(3) Uani 1 1 d .
H2A H -0.7936 0.2979 -0.6991 0.114 Uiso 1 1 calc R
C9 C -0.8256(4) 0.6126(4) -0.8516(3) 0.099(3) Uani 1 1 d .
H9A H -0.8253 0.6401 -0.8046 0.118 Uiso 1 1 calc R
C23 C -0.79682(15) 0.6098(3) -1.2420(2) 0.0261(8) Uani 1 1 d .
H23A H -0.8100 0.5874 -1.2870 0.031 Uiso 1 1 calc R
C8 C -0.8326(4) 0.6628(4) -0.9164(3) 0.081(3) Uani 1 1 d .
H8A H -0.8359 0.7243 -0.9127 0.097 Uiso 1 1 calc R
C11 C -1.0701(2) 1.0156(3) -1.0770(4) 0.0556(16) Uani 1 1 d .
H11A H -1.0829 1.0726 -1.0853 0.067 Uiso 1 1 calc R
C14 C -0.9734(2) 0.7731(4) -1.0157(4) 0.068(2) Uani 1 1 d .
H14A H -1.0015 0.7646 -0.9836 0.082 Uiso 1 1 calc R
C15 C -0.9302(2) 0.7167(4) -1.0114(3) 0.0617(19) Uani 1 1 d .
H15A H -0.9301 0.6701 -0.9770 0.074 Uiso 1 1 calc R
C12 C -1.0198(2) 0.9895(4) -1.0868(5) 0.082(3) Uani 1 1 d .
H12A H -0.9919 1.0248 -1.1018 0.098 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 0.0181 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'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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'
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
N1 Cd1 N5 177.38(12) . 2_366
N1 Cd1 N3 87.02(12) . 7_356
N5 Cd1 N3 91.46(12) 2_366 7_356
N1 Cd1 Cl1 90.12(9) . 2_365
N5 Cd1 Cl1 92.07(9) 2_366 2_365
N3 Cd1 Cl1 91.72(9) 7_356 2_365
N1 Cd1 Cl2 90.66(9) . .
N5 Cd1 Cl2 87.16(9) 2_366 .
N3 Cd1 Cl2 88.46(9) 7_356 .
Cl1 Cd1 Cl2 179.21(3) 2_365 .
N1 Cd1 Cl1 89.96(9) . .
N5 Cd1 Cl1 91.55(9) 2_366 .
N3 Cd1 Cl1 176.98(9) 7_356 .
Cl1 Cd1 Cl1 88.47(4) 2_365 .
Cl2 Cd1 Cl1 91.39(4) . .
N1 Cd1 Cd1 88.23(9) . 2_365
N5 Cd1 Cd1 94.34(8) 2_366 2_365
N3 Cd1 Cd1 136.27(9) 7_356 2_365
Cl1 Cd1 Cd1 44.83(3) 2_365 2_365
Cl2 Cd1 Cd1 135.06(3) . 2_365
Cl1 Cd1 Cd1 43.70(3) . 2_365
Cd1 Cl1 Cd1 91.47(4) 2_365 .
C19 N6 C21 106.3(3) . .
C19 N6 C22 126.2(3) . .
C21 N6 C22 127.5(3) . .
C16 N7 C25 120.9(3) . .
C16 N7 C7 120.3(3) . .
C25 N7 C7 118.4(3) . .
C1 N1 C2 105.5(4) . .
C1 N1 Cd1 129.7(3) . .
C2 N1 Cd1 124.7(3) . .
C10 N3 C11 107.1(4) . .
C10 N3 Cd1 120.9(3) . 7_365
C11 N3 Cd1 130.8(3) . 7_365
C1 N2 C3 105.9(4) . .
C1 N2 C4 127.8(4) . .
C3 N2 C4 126.2(4) . .
C10 N4 C12 106.9(4) . .
C10 N4 C13 124.7(4) . .
C12 N4 C13 128.1(4) . .
C19 N5 C20 105.4(3) . .
C19 N5 Cd1 124.0(3) . 2_364
C20 N5 Cd1 130.2(3) . 2_364
N3 C10 N4 111.0(4) . .
N3 C10 H10A 124.5 . .
N4 C10 H10A 124.5 . .
C8 C7 C6 118.8(4) . .
C8 C7 N7 121.3(4) . .
C6 C7 N7 119.8(4) . .
N2 C3 C2 107.1(5) . .
N2 C3 H3A 126.4 . .
C2 C3 H3A 126.4 . .
C7 C6 C5 120.4(4) . .
C7 C6 H6A 119.8 . .
C5 C6 H6A 119.8 . .
C4 C5 C6 120.5(4) . .
C4 C5 H5A 119.8 . .
C6 C5 H5A 119.8 . .
N1 C1 N2 112.1(4) . .
N1 C1 H1A 123.9 . .
N2 C1 H1A 123.9 . .
C21 C20 N5 110.4(4) . .
C21 C20 H20A 124.8 . .
N5 C20 H20A 124.8 . .
C5 C4 C9 119.4(4) . .
C5 C4 N2 119.5(4) . .
C9 C4 N2 121.1(4) . .
C24 C25 C26 119.7(4) . .
C24 C25 N7 121.2(4) . .
C26 C25 N7 119.0(4) . .
N5 C19 N6 111.9(3) . .
N5 C19 H19A 124.1 . .
N6 C19 H19A 124.1 . .
C22 C27 C26 120.0(4) . .
C22 C27 H27A 120.0 . .
C26 C27 H27A 120.0 . .
C25 C24 C23 120.7(4) . .
C25 C24 H24A 119.7 . .
C23 C24 H24A 119.7 . .
C20 C21 N6 106.0(4) . .
C20 C21 H21A 127.0 . .
N6 C21 H21A 127.0 . .
C27 C26 C25 119.8(4) . .
C27 C26 H26A 120.1 . .
C25 C26 H26A 120.1 . .
C27 C22 C23 120.4(3) . .
C27 C22 N6 120.7(3) . .
C23 C22 N6 119.0(3) . .
C15 C16 C17 118.6(4) . .
C15 C16 N7 120.8(4) . .
C17 C16 N7 120.6(4) . .
C13 C18 C17 119.9(4) . .
C13 C18 H18A 120.1 . .
C17 C18 H18A 120.1 . .
C18 C17 C16 121.1(4) . .
C18 C17 H17A 119.5 . .
C16 C17 H17A 119.5 . .
C14 C13 C18 119.8(4) . .
C14 C13 N4 119.1(4) . .
C18 C13 N4 121.1(4) . .
N1 C2 C3 109.3(5) . .
N1 C2 H2A 125.4 . .
C3 C2 H2A 125.4 . .
C4 C9 C8 119.7(5) . .
C4 C9 H9A 120.1 . .
C8 C9 H9A 120.1 . .
C24 C23 C22 119.4(4) . .
C24 C23 H23A 120.3 . .
C22 C23 H23A 120.3 . .
C7 C8 C9 121.0(5) . .
C7 C8 H8A 119.5 . .
C9 C8 H8A 119.5 . .
C12 C11 N3 108.9(4) . .
C12 C11 H11A 125.5 . .
N3 C11 H11A 125.5 . .
C13 C14 C15 120.1(4) . .
C13 C14 H14A 119.9 . .
C15 C14 H14A 119.9 . .
C16 C15 C14 120.6(4) . .
C16 C15 H15A 119.7 . .
C14 C15 H15A 119.7 . .
C11 C12 N4 106.0(4) . .
C11 C12 H12A 127.0 . .
N4 C12 H12A 127.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N1 2.293(4) .
Cd1 N5 2.306(4) 2_366
Cd1 N3 2.376(3) 7_356
Cd1 Cl1 2.6309(12) 2_365
Cd1 Cl2 2.6360(11) .
Cd1 Cl1 2.6847(12) .
Cd1 Cd1 3.8069(5) 2_365
Cl1 Cd1 2.6309(12) 2_365
N6 C19 1.352(5) .
N6 C21 1.386(5) .
N6 C22 1.423(5) .
N7 C16 1.412(5) .
N7 C25 1.422(5) .
N7 C7 1.427(5) .
N1 C1 1.313(5) .
N1 C2 1.353(7) .
N3 C10 1.317(5) .
N3 C11 1.364(6) .
N3 Cd1 2.376(3) 7_365
N2 C1 1.345(5) .
N2 C3 1.352(7) .
N2 C4 1.433(5) .
N4 C10 1.336(5) .
N4 C12 1.393(6) .
N4 C13 1.433(5) .
N5 C19 1.313(5) .
N5 C20 1.373(5) .
N5 Cd1 2.306(4) 2_364
C10 H10A 0.9300 .
C7 C8 1.360(7) .
C7 C6 1.367(7) .
C3 C2 1.360(8) .
C3 H3A 0.9300 .
C6 C5 1.387(6) .
C6 H6A 0.9300 .
C5 C4 1.358(6) .
C5 H5A 0.9300 .
C1 H1A 0.9300 .
C20 C21 1.347(6) .
C20 H20A 0.9300 .
C4 C9 1.371(7) .
C25 C24 1.382(6) .
C25 C26 1.392(6) .
C19 H19A 0.9300 .
C27 C22 1.379(5) .
C27 C26 1.390(6) .
C27 H27A 0.9300 .
C24 C23 1.386(5) .
C24 H24A 0.9300 .
C21 H21A 0.9300 .
C26 H26A 0.9300 .
C22 C23 1.390(5) .
C16 C15 1.373(6) .
C16 C17 1.387(6) .
C18 C13 1.375(6) .
C18 C17 1.384(6) .
C18 H18A 0.9300 .
C17 H17A 0.9300 .
C13 C14 1.374(7) .
C2 H2A 0.9300 .
C9 C8 1.388(7) .
C9 H9A 0.9300 .
C23 H23A 0.9300 .
C8 H8A 0.9300 .
C11 C12 1.360(7) .
C11 H11A 0.9300 .
C14 C15 1.397(7) .
C14 H14A 0.9300 .
C15 H15A 0.9300 .
C12 H12A 0.9300 .
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
1 0.000 -0.022 0.355 1111.1 307.2
2 0.500 -0.023 0.361 1111.1 307.3
