#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:02:38 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179610 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/74/4507487.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_4507487
loop_
_publ_author_name
'Han, Liqin'
'Yan, Yan'
'Sun, Fuxing'
'Cai, Kun'
'Borjigin, Tsolmon'
'Zhao, Xiaojun'
'Qu, Fengyu'
'Zhu, Guangshan'
_publ_section_title
;
 Single- and Double-Layer Structures and Sorption Properties of Two
 Microporous Metal--Organic Frameworks with Flexible Tritopic Ligand
;
_journal_issue                   4
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1458
_journal_paper_doi               10.1021/cg301559s
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C48 H24 Cd3 N6 O25'
_chemical_formula_weight         1421.93
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           147
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_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            2
_cell_length_a                   17.0971(3)
_cell_length_b                   17.0971(3)
_cell_length_c                   13.6304(5)
_cell_measurement_reflns_used    9111
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.97
_cell_measurement_theta_min      2.38
_cell_volume                     3450.52(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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 5.00cm
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0722
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4566
_diffrn_reflns_theta_full        26.06
_diffrn_reflns_theta_max         26.06
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.988
_exptl_absorpt_correction_T_max  0.8423
_exptl_absorpt_correction_T_min  0.8270
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1396
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.704
_refine_diff_density_min         -1.913
_refine_diff_density_rms         0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         4566
_refine_ls_number_restraints     79
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0931
_refine_ls_R_factor_gt           0.0886
_refine_ls_shift/su_max          0.065
_refine_ls_shift/su_mean         0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1684P)²+8.6271P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2507
_refine_ls_wR_factor_ref         0.2591
_reflns_number_gt                4296
_reflns_number_total             4566
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg301559s_si_002.cif
_cod_data_source_block           y
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'TRIGONAL' changed to 'trigonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        3450.51(15)
_cod_original_sg_symbol_H-M      P-3
_cod_database_code               4507487
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'
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 0.3333 0.6667 0.20795(6) 0.06722(17) Uani 1 3 d SD
Cd2 Cd 0.3333 0.6667 0.81113(4) 0.04996(11) Uani 1 3 d S
Cd3 Cd 0.3333 0.6667 0.53775(7) 0.1635(6) Uani 1 3 d S
O1 O 0.2670(4) 0.5423(3) 0.1050(3) 0.0985(17) Uani 1 1 d DU
O2 O 0.2308(4) 0.5237(3) 0.2470(4) 0.0875(17) Uani 1 1 d U
O3 O 0.4307(3) 0.7695(3) 0.9208(4) 0.0928(15) Uani 1 1 d .
O4 O 0.4590(5) 0.6843(5) 0.7548(8) 0.1395(19) Uani 1 1 d U
O5 O 0.46435(18) 0.7544(2) 0.6087(2) 0.1402(19) Uani 1 1 d DU
O6 O 0.41924(17) 0.6909(4) 0.4174(9) 0.182(3) Uani 1 1 d DU
O7 O -0.04362(17) 0.12454(17) 0.1219(2) 0.0423(8) Uani 1 1 d .
O8 O 0.86688(18) 0.83084(17) 0.6249(2) 0.0401(7) Uani 1 1 d .
N1 N 0.06524(10) 0.08555(16) 0.12089(19) 0.0373(8) Uani 1 1 d D
N2 N 1.01533(10) 0.92829(15) 0.6229(2) 0.0325(7) Uani 1 1 d D
C1 C 0.12667(10) 0.35813(9) 0.06085(12) 0.0582(15) Uani 1 1 d G
H1 H 0.1551 0.3935 0.0061 0.070 Uiso 1 1 calc R
C2 C 0.06270(10) 0.26733(10) 0.04947(12) 0.0618(17) Uani 1 1 d G
H2 H 0.0483 0.2419 -0.0129 0.074 Uiso 1 1 calc R
C3 C 0.02021(10) 0.21449(10) 0.13131(13) 0.0491(12) Uani 1 1 d G
C4 C 0.04170(10) 0.25244(10) 0.22453(12) 0.0495(14) Uani 1 1 d G
H4 H 0.0133 0.2171 0.2793 0.059 Uiso 1 1 calc R
C5 C 0.10566(10) 0.34323(10) 0.23591(12) 0.0644(19) Uani 1 1 d G
H5 H 0.1200 0.3686 0.2983 0.077 Uiso 1 1 calc R
C6 C 0.14815(10) 0.39608(10) 0.15407(12) 0.0491(14) Uani 1 1 d G
C7 C 0.64941(16) 0.75846(19) 0.73990(17) 0.083(2) Uani 1 1 d G
H7 H 0.6223 0.7393 0.8010 0.100 Uiso 1 1 calc R
C8 C 0.73987(15) 0.7843(2) 0.72757(18) 0.0576(16) Uani 1 1 d G
H8 H 0.7733 0.7825 0.7804 0.069 Uiso 1 1 calc R
C9 C 0.78042(14) 0.81305(19) 0.63620(19) 0.0486(12) Uani 1 1 d G
C10 C 0.73050(13) 0.81588(17) 0.55718(18) 0.0706(17) Uani 1 1 d GU
H10 H 0.7576 0.8351 0.4961 0.085 Uiso 1 1 calc R
C11 C 0.64004(14) 0.78999(16) 0.56952(17) 0.0743(15) Uani 1 1 d GU
H11 H 0.6066 0.7919 0.5167 0.089 Uiso 1 1 calc R
C12 C 0.59949(15) 0.76129(17) 0.66089(16) 0.0717(17) Uani 1 1 d GU
C13 C 0.2132(3) 0.4912(3) 0.1643(4) 0.0507(12) Uani 1 1 d U
C14 C -0.01979(10) 0.06400(17) 0.1206(3) 0.0330(7) Uani 1 1 d D
C15 C 0.5031(2) 0.7332(3) 0.6778(3) 0.136(2) Uani 1 1 d DU
C16 C 0.93490(11) 0.9206(2) 0.6262(2) 0.0447(12) Uani 1 1 d DU
O1W O 0.9255(10) 0.4599(13) 0.6244(8) 0.092(4) Uani 0.33 1 d PU
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'
Cd Cd -0.8075 1.2024 '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'
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
O2 Cd1 O2 114.55(10) 3_565 .
O2 Cd1 O2 114.55(9) 3_565 2_665
O2 Cd1 O2 114.55(9) . 2_665
O2 Cd1 O1 131.3(3) 3_565 .
O2 Cd1 O1 52.22(17) . .
O2 Cd1 O1 112.6(3) 2_665 .
O2 Cd1 O1 52.22(17) 3_565 3_565
O2 Cd1 O1 112.6(3) . 3_565
O2 Cd1 O1 131.3(3) 2_665 3_565
O1 Cd1 O1 87.11(16) . 3_565
O2 Cd1 O1 112.6(3) 3_565 2_665
O2 Cd1 O1 131.3(3) . 2_665
O2 Cd1 O1 52.22(17) 2_665 2_665
O1 Cd1 O1 87.11(16) . 2_665
O1 Cd1 O1 87.11(16) 3_565 2_665
O2 Cd1 C13 119.8(2) 3_565 2_665
O2 Cd1 C13 123.7(2) . 2_665
O2 Cd1 C13 26.42(16) 2_665 2_665
O1 Cd1 C13 97.8(2) . 2_665
O1 Cd1 C13 111.4(2) 3_565 2_665
O1 Cd1 C13 26.19(16) 2_665 2_665
O2 Cd1 C13 123.7(2) 3_565 .
O2 Cd1 C13 26.42(16) . .
O2 Cd1 C13 119.8(2) 2_665 .
O1 Cd1 C13 26.20(16) . .
O1 Cd1 C13 97.8(2) 3_565 .
O1 Cd1 C13 111.4(2) 2_665 .
C13 Cd1 C13 115.37(8) 2_665 .
O2 Cd1 C13 26.42(16) 3_565 3_565
O2 Cd1 C13 119.8(2) . 3_565
O2 Cd1 C13 123.7(2) 2_665 3_565
O1 Cd1 C13 111.4(2) . 3_565
O1 Cd1 C13 26.20(16) 3_565 3_565
O1 Cd1 C13 97.8(2) 2_665 3_565
C13 Cd1 C13 115.37(8) 2_665 3_565
C13 Cd1 C13 115.37(8) . 3_565
O4 Cd2 O4 108.1(3) 2_665 .
O4 Cd2 O4 108.1(3) 2_665 3_565
O4 Cd2 O4 108.1(3) . 3_565
O4 Cd2 O3 80.4(3) 2_665 2_665
O4 Cd2 O3 159.3(3) . 2_665
O4 Cd2 O3 86.2(3) 3_565 2_665
O4 Cd2 O3 86.2(3) 2_665 .
O4 Cd2 O3 80.4(3) . .
O4 Cd2 O3 159.3(3) 3_565 .
O3 Cd2 O3 81.47(17) 2_665 .
O4 Cd2 O3 159.3(3) 2_665 3_565
O4 Cd2 O3 86.2(3) . 3_565
O4 Cd2 O3 80.4(3) 3_565 3_565
O3 Cd2 O3 81.47(17) 2_665 3_565
O3 Cd2 O3 81.47(17) . 3_565
O6 Cd3 O6 65.5(3) 2_665 3_565
O6 Cd3 O6 65.5(3) 2_665 .
O6 Cd3 O6 65.5(3) 3_565 .
O6 Cd3 O5 143.5(2) 2_665 3_565
O6 Cd3 O5 80.5(2) 3_565 3_565
O6 Cd3 O5 113.0(2) . 3_565
O6 Cd3 O5 80.5(2) 2_665 2_665
O6 Cd3 O5 113.0(2) 3_565 2_665
O6 Cd3 O5 143.5(2) . 2_665
O5 Cd3 O5 102.14(11) 3_565 2_665
O6 Cd3 O5 113.0(2) 2_665 .
O6 Cd3 O5 143.5(2) 3_565 .
O6 Cd3 O5 80.5(2) . .
O5 Cd3 O5 102.14(11) 3_565 .
O5 Cd3 O5 102.14(11) 2_665 .
C13 O1 Cd1 96.0(4) . .
C13 O2 Cd1 99.0(3) . .
C15 O4 Cd2 125.8(7) . .
C15 O5 Cd3 127.9(2) . .
C14 O7 C3 120.4(2) . .
C9 O8 C16 117.5(3) . .
C14 N1 C14 118.0(3) . 3
C16 N2 C16 110.7(3) . 2_765
C2 C1 C6 120.0 . .
C2 C1 H1 120.0 . .
C6 C1 H1 120.0 . .
C3 C2 C1 120.0 . .
C3 C2 H2 120.0 . .
C1 C2 H2 120.0 . .
O7 C3 C4 118.91(16) . .
O7 C3 C2 121.09(16) . .
C4 C3 C2 120.0 . .
C5 C4 C3 120.0 . .
C5 C4 H4 120.0 . .
C3 C4 H4 120.0 . .
C4 C5 C6 120.0 . .
C4 C5 H5 120.0 . .
C6 C5 H5 120.0 . .
C5 C6 C1 120.0 . .
C5 C6 C13 120.8(2) . .
C1 C6 C13 119.2(2) . .
C8 C7 C12 120.0 . .
C8 C7 H7 120.0 . .
C12 C7 H7 120.0 . .
C7 C8 C9 120.0 . .
C7 C8 H8 120.0 . .
C9 C8 H8 120.0 . .
O8 C9 C8 118.34(18) . .
O8 C9 C10 121.45(18) . .
C8 C9 C10 120.0 . .
C11 C10 C9 120.0 . .
C11 C10 H10 120.0 . .
C9 C10 H10 120.0 . .
C10 C11 C12 120.0 . .
C10 C11 H11 120.0 . .
C12 C11 H11 120.0 . .
C7 C12 C11 120.0 . .
C7 C12 C15 118.03(18) . .
C11 C12 C15 121.97(18) . .
O1 C13 O2 111.1(4) . .
O1 C13 C6 128.9(5) . .
O2 C13 C6 118.4(4) . .
O1 C13 Cd1 57.8(3) . .
O2 C13 Cd1 54.6(2) . .
C6 C13 Cd1 172.9(3) . .
O7 C14 N1 121.8(2) . .
O7 C14 N1 116.19(19) . 2
N1 C14 N1 122.0(3) . 2
O5 C15 O4 122.9(5) . .
O5 C15 C12 115.7(3) . .
O4 C15 C12 121.2(5) . .
N2 C16 N2 129.1(3) . 3_675
N2 C16 O8 111.5(3) . .
N2 C16 O8 119.2(2) 3_675 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O2 2.246(4) 3_565
Cd1 O2 2.246(4) .
Cd1 O2 2.246(4) 2_665
Cd1 O1 2.316(4) .
Cd1 O1 2.316(4) 3_565
Cd1 O1 2.316(4) 2_665
Cd1 C13 2.723(4) 2_665
Cd1 C13 2.723(4) .
Cd1 C13 2.723(4) 3_565
Cd2 O4 2.156(9) 2_665
Cd2 O4 2.156(9) .
Cd2 O4 2.156(9) 3_565
Cd2 O3 2.274(4) 2_665
Cd2 O3 2.274(4) .
Cd2 O3 2.274(4) 3_565
Cd3 O6 2.100(10) 2_665
Cd3 O6 2.100(10) 3_565
Cd3 O6 2.100(10) .
Cd3 O5 2.201(3) 3_565
Cd3 O5 2.201(3) 2_665
Cd3 O5 2.201(3) .
O1 C13 1.209(7) .
O2 C13 1.227(7) .
O4 C15 1.319(10) .
O5 C15 1.302(4) .
O7 C14 1.288(5) .
O7 C3 1.376(3) .
O8 C9 1.361(4) .
O8 C16 1.386(3) .
N1 C14 1.309(2) .
N1 C14 1.312(4) 3
N2 C16 1.315(3) .
N2 C16 1.325(4) 2_765
C1 C2 1.3900 .
C1 C6 1.3900 .
C1 H1 0.9300 .
C2 C3 1.3900 .
C2 H2 0.9300 .
C3 C4 1.3900 .
C4 C5 1.3900 .
C4 H4 0.9300 .
C5 C6 1.3900 .
C5 H5 0.9300 .
C6 C13 1.446(5) .
C7 C8 1.3898 .
C7 C12 1.3900 .
C7 H7 0.9300 .
C8 C9 1.3900 .
C8 H8 0.9300 .
C9 C10 1.3901 .
C10 C11 1.3899 .
C10 H10 0.9300 .
C11 C12 1.3900 .
C11 H11 0.9300 .
C12 C15 1.487(5) .
C14 N1 1.312(4) 2
C16 N2 1.325(4) 3_675
