#------------------------------------------------------------------------------
#$Date: 2016-02-05 02:53:28 +0200 (Fri, 05 Feb 2016) $
#$Revision: 176128 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/51/7055174.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_7055174
loop_
_publ_author_name
'Su, Jian'
'Yao, Liudi'
'Zhang, Jun'
'Yuan, Shizhen'
'Xie, Fazhi'
'Ding, Yi'
'Zhao, Meng'
'Wang, Shichao'
'Li, Hao'
'Zhang, Shengyi'
'Wu, Jieying'
'Tian, Yupeng'
_publ_section_title
;
 A novel 2D infinite M3L2cage-based Cd(ii) microporous coordination
 polymer with a tripodal carboxylic acid ligand and solvent-dependent
 luminescence properties
;
_journal_issue                   1
_journal_name_full               'New J. Chem.'
_journal_page_first              97
_journal_paper_doi               10.1039/C5NJ02144H
_journal_volume                  40
_journal_year                    2016
_chemical_formula_moiety         'C26 H20 Cd N2 O8, 1.5(H2 O), 0.5(C3 H7 N O)'
_chemical_formula_sum            'C27.5 H26.9 Cd N2.5 O10'
_chemical_formula_weight         600.84
_chemical_name_systematic        'compoud 1'
_chemical_properties_physical    Solvothermal
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-05-22 deposited with the CCDC.
2015-11-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   17.9949(7)
_cell_length_b                   17.9949(7)
_cell_length_c                   64.9775(8)
_cell_measurement_reflns_used    3902
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      17.542
_cell_measurement_theta_min      2.263
_cell_volume                     18221.9(10)
_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-2013 (Sheldrick, 2013)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      291(2)
_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_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0694
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       74
_diffrn_reflns_limit_l_min       -77
_diffrn_reflns_number            42303
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.249
_diffrn_reflns_theta_min         1.449
_exptl_absorpt_coefficient_mu    0.572
_exptl_absorpt_correction_T_max  0.2806
_exptl_absorpt_correction_T_min  0.2246
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.986
_exptl_crystal_description       block
_exptl_crystal_F_000             5436
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.230
_platon_squeeze_details
;
;
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3677
_refine_ls_number_restraints     367
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1388
_refine_ls_R_factor_gt           0.0626
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.1190P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1909
_refine_ls_wR_factor_ref         0.2203
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1792
_reflns_number_total             3677
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5nj02144h2.cif
_cod_data_source_block           a
_cod_depositor_comments          'Adding full bibliography for 7055174.cif.'
_cod_original_cell_volume        18221.8(14)
_cod_database_code               7055174
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.875
_shelx_estimated_absorpt_t_max   0.880
_shelxl_version_number           2013-2
loop_
_space_group_symop_operation_xyz
'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'
'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'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'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'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-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'
'-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'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-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'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.0173(5) 0.8329(4) 0.41683(11) 0.0944(18) Uani 1 1 d . . . . .
C2 C -0.0076(4) 0.9185(4) 0.41699(9) 0.0820(16) Uani 1 1 d . . . . .
C3 C -0.0801(4) 0.9278(4) 0.41737(8) 0.0829(17) Uani 1 1 d . . . . .
H3 H -0.1341 0.8789 0.4179 0.099 Uiso 1 1 calc R U . . .
C4 C -0.0197(13) 0.652(2) 0.3724(2) 0.152(2) Uani 0.403(12) 1 d D U P A 1
C5 C 0.0295(8) 0.6420(11) 0.35505(17) 0.160(4) Uani 0.403(12) 1 d DG U P A 1
C6 C 0.1162(8) 0.6691(12) 0.35724(18) 0.160(5) Uani 0.403(12) 1 d DG U P A 1
H6 H 0.1437 0.6920 0.3697 0.192 Uiso 0.403(12) 1 calc R U P A 1
C7 C 0.1619(8) 0.6621(13) 0.3408(2) 0.164(5) Uani 0.403(12) 1 d DG U P A 1
H7 H 0.2199 0.6803 0.3423 0.196 Uiso 0.403(12) 1 calc R U P A 1
N1 N 0.1208(11) 0.6280(11) 0.3222(2) 0.165(5) Uani 0.403(12) 1 d DG U P A 1
C8 C 0.0340(11) 0.6009(13) 0.32002(17) 0.165(5) Uani 0.403(12) 1 d DG U P A 1
H8 H 0.0066 0.5781 0.3076 0.198 Uiso 0.403(12) 1 calc R U P A 1
C9 C -0.0116(9) 0.6079(14) 0.33644(19) 0.169(5) Uani 0.403(12) 1 d DG U P A 1
H9 H -0.0696 0.5898 0.3350 0.203 Uiso 0.403(12) 1 calc R U P A 1
C10 C 0.1520(9) 0.6073(17) 0.3032(3) 0.162(6) Uani 0.403(12) 1 d D U P A 1
H10A H 0.1409 0.6345 0.2917 0.194 Uiso 0.403(12) 1 d R U P A 1
H10B H 0.1209 0.5659 0.2938 0.194 Uiso 0.403(12) 1 d R U P A 1
C4' C 0.0112(12) 0.6560(17) 0.37777(14) 0.150(2) Uani 0.597(12) 1 d D U P A 2
C5' C 0.0455(7) 0.6454(8) 0.35750(12) 0.158(3) Uani 0.597(12) 1 d DG U P A 2
C6' C 0.1080(7) 0.6216(9) 0.35721(15) 0.162(4) Uani 0.597(12) 1 d DG U P A 2
H6' H 0.1261 0.6089 0.3695 0.194 Uiso 0.597(12) 1 calc R U P A 2
C7' C 0.1434(7) 0.6166(9) 0.33862(19) 0.166(4) Uani 0.597(12) 1 d DG U P A 2
H7' H 0.1853 0.6007 0.3384 0.199 Uiso 0.597(12) 1 calc R U P A 2
N1' N 0.1164(8) 0.6354(8) 0.32031(14) 0.173(4) Uani 0.597(12) 1 d DG U P A 2
C8' C 0.0538(8) 0.6593(10) 0.32060(12) 0.172(4) Uani 0.597(12) 1 d DG U P A 2
H8' H 0.0357 0.6719 0.3084 0.207 Uiso 0.597(12) 1 calc R U P A 2
C9' C 0.0184(8) 0.6642(10) 0.33920(15) 0.165(4) Uani 0.597(12) 1 d DG U P A 2
H9' H -0.0234 0.6802 0.3394 0.198 Uiso 0.597(12) 1 calc R U P A 2
C10' C 0.1652(10) 0.6439(14) 0.3013(3) 0.179(5) Uani 0.597(12) 1 d D U P A 2
H10C H 0.1683 0.6670 0.2885 0.215 Uiso 0.597(12) 1 d R U P A 2
H10D H 0.1271 0.5971 0.2923 0.215 Uiso 0.597(12) 1 d R U P A 2
C11 C 0.2459(8) 0.6398(15) 0.30330(13) 0.161(4) Uani 1 1 d D . . . .
C12 C 0.3140(14) 0.7323(12) 0.30358(13) 0.157(4) Uani 1 1 d . . . . .
Cd1 Cd -0.04699(3) 0.6667 0.4167 0.1030(4) Uani 1 2 d S TU P . .
O1 O -0.0897(3) 0.7680(3) 0.41543(9) 0.1281(17) Uani 1 1 d . . . . .
O2 O 0.0482(3) 0.8258(3) 0.41726(9) 0.1249(16) Uani 1 1 d . . . . .
O3 O 0.0231(14) 0.6642(17) 0.3878(3) 0.148(2) Uani 0.403(12) 1 d D U P A 1
O4 O -0.0869(11) 0.6510(11) 0.3686(3) 0.156(3) Uani 0.403(12) 1 d D U P A 1
O3' O 0.0507(9) 0.6658(8) 0.39356(18) 0.145(2) Uani 0.597(12) 1 d D U P A 2
O4' O -0.0551(8) 0.6589(8) 0.3789(2) 0.154(2) Uani 0.597(12) 1 d D U P A 2
C13 C 0.2885(9) 0.8033(8) 0.30461(16) 0.198(5) Uani 1 1 d . . . . .
H13A H 0.3377 0.8580 0.3015 0.296 Uiso 1 1 calc R U . . .
H13B H 0.2682 0.8047 0.3182 0.296 Uiso 1 1 calc R U . . .
H13C H 0.2440 0.7908 0.2948 0.296 Uiso 1 1 calc R U . . .
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'
Cd Cd -0.8075 1.2024 '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 120.2(6) . .
O1 C1 C2 120.6(6) . .
O2 C1 C2 119.2(6) . .
C3 C2 C3 118.0(7) 2_675 .
C3 C2 C1 121.9(6) 2_675 .
C3 C2 C1 120.0(6) . .
C2 C3 C2 121.9(7) 3_465 .
O3 C4 O4 135.1(16) . .
O3 C4 C5 106.1(13) . .
O4 C4 C5 118.7(13) . .
C6 C5 C9 120.0 . .
C6 C5 C4 120.5(5) . .
C9 C5 C4 119.5(4) . .
C5 C6 C7 120.0 . .
N1 C7 C6 120.0 . .
C7 N1 C8 120.0 . .
C7 N1 C10 130.7(12) . .
C8 N1 C10 109.1(12) . .
N1 C8 C9 120.0 . .
C8 C9 C5 120.0 . .
N1 C10 C11 113.6(12) . .
O3' C4' O4' 117.2(11) . .
O3' C4' C5' 120.8(10) . .
O4' C4' C5' 122.0(9) . .
C6' C5' C9' 120.0 . .
C6' C5' C4' 119.8(4) . .
C9' C5' C4' 120.1(4) . .
C7' C6' C5' 120.0 . .
C6' C7' N1' 120.0 . .
C8' N1' C7' 120.0 . .
C8' N1' C10' 120.7(10) . .
C7' N1' C10' 118.5(10) . .
N1' C8' C9' 120.0 . .
C8' C9' C5' 120.0 . .
N1' C10' C11 117.6(14) . .
C12 C11 C10 115(2) 2_665 .
C12 C11 C12 119.4(15) 2_665 .
C10 C11 C12 125(2) . .
C12 C11 C10' 138(2) 2_665 .
C12 C11 C10' 102.9(19) . .
C11 C12 C11 120.6(15) 3_565 .
C11 C12 C13 119(2) 3_565 .
C11 C12 C13 119.9(18) . .
O3 Cd1 O3 111.3(10) . 11_565
O3 Cd1 O1 113.2(7) . .
O3 Cd1 O1 115.4(6) 11_565 .
O3 Cd1 O1 115.4(6) . 11_565
O3 Cd1 O1 113.2(7) 11_565 11_565
O1 Cd1 O1 86.6(3) . 11_565
O1 Cd1 O3' 122.4(4) . .
O1 Cd1 O3' 125.0(4) 11_565 .
O1 Cd1 O3' 125.0(4) . 11_565
O1 Cd1 O3' 122.4(4) 11_565 11_565
O3' Cd1 O3' 80.8(6) . 11_565
O1 Cd1 O4' 88.6(3) . .
O1 Cd1 O4' 88.8(3) 11_565 .
O3' Cd1 O4' 51.4(3) . .
O3' Cd1 O4' 132.1(5) 11_565 .
O1 Cd1 O4' 88.8(3) . 11_565
O1 Cd1 O4' 88.6(3) 11_565 11_565
O3' Cd1 O4' 132.1(5) . 11_565
O3' Cd1 O4' 51.4(3) 11_565 11_565
O4' Cd1 O4' 176.4(6) . 11_565
O3 Cd1 O2 84.7(7) . 11_565
O3 Cd1 O2 88.0(7) 11_565 11_565
O1 Cd1 O2 139.62(18) . 11_565
O1 Cd1 O2 53.31(15) 11_565 11_565
O3' Cd1 O2 84.2(4) . 11_565
O3' Cd1 O2 86.0(3) 11_565 11_565
O4' Cd1 O2 86.5(3) . 11_565
O4' Cd1 O2 93.9(3) 11_565 11_565
O3 Cd1 O2 88.0(7) . .
O3 Cd1 O2 84.7(7) 11_565 .
O1 Cd1 O2 53.32(16) . .
O1 Cd1 O2 139.63(18) 11_565 .
O3' Cd1 O2 86.0(4) . .
O3' Cd1 O2 84.2(4) 11_565 .
O4' Cd1 O2 93.9(3) . .
O4' Cd1 O2 86.5(3) 11_565 .
O2 Cd1 O2 167.0(2) 11_565 .
C1 O1 Cd1 97.7(4) . .
C1 O2 Cd1 88.6(4) . .
C4 O3 Cd1 111.9(13) . .
C4' O3' Cd1 99.1(8) . .
C4' O4' Cd1 91.8(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.243(8) .
C1 O2 1.250(7) .
C1 C2 1.460(8) .
C2 C3 1.385(7) 2_675
C2 C3 1.395(7) .
C3 C2 1.385(7) 3_465
C4 O3 1.212(8) .
C4 O4 1.224(8) .
C4 C5 1.504(5) .
C5 C6 1.3900 .
C5 C9 1.3900 .
C6 C7 1.3900 .
C7 N1 1.3900 .
N1 C8 1.3900 .
N1 C10 1.477(8) .
C8 C9 1.3900 .
C10 C11 1.487(8) .
C4' O3' 1.210(7) .
C4' O4' 1.222(7) .
C4' C5' 1.506(5) .
C5' C6' 1.3900 .
C5' C9' 1.3900 .
C6' C7' 1.3900 .
C7' N1' 1.3900 .
N1' C8' 1.3900 .
N1' C10' 1.480(18) .
C8' C9' 1.3900 .
C10' C11 1.496(8) .
C11 C12 1.287(12) 2_665
C11 C12 1.494(12) .
C12 C11 1.287(12) 3_565
C12 C13 1.560(15) .
Cd1 O3 2.27(2) .
Cd1 O3 2.27(2) 11_565
Cd1 O1 2.307(4) .
Cd1 O1 2.307(4) 11_565
Cd1 O3' 2.317(13) .
Cd1 O3' 2.317(13) 11_565
Cd1 O4' 2.457(15) .
Cd1 O4' 2.457(15) 11_565
Cd1 O2 2.495(5) 11_565
Cd1 O2 2.496(5) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O1 C1 C2 C3 -176.3(7) . 2_675
O2 C1 C2 C3 0.7(11) . 2_675
O1 C1 C2 C3 5.6(11) . .
O2 C1 C2 C3 -177.4(7) . .
C3 C2 C3 C2 3.6(13) 2_675 3_465
C1 C2 C3 C2 -178.3(4) . 3_465
O3 C4 C5 C6 -17(3) . .
O4 C4 C5 C6 160(2) . .
O3 C4 C5 C9 164.9(19) . .
O4 C4 C5 C9 -18(3) . .
C9 C5 C6 C7 0.0 . .
C4 C5 C6 C7 -178(2) . .
C5 C6 C7 N1 0.0 . .
C6 C7 N1 C8 0.0 . .
C6 C7 N1 C10 -174(2) . .
C7 N1 C8 C9 0.0 . .
C10 N1 C8 C9 175.5(18) . .
N1 C8 C9 C5 0.0 . .
C6 C5 C9 C8 0.0 . .
C4 C5 C9 C8 178(2) . .
C7 N1 C10 C11 -10(3) . .
C8 N1 C10 C11 175.5(17) . .
O3' C4' C5' C6' 19(3) . .
O4' C4' C5' C6' -164.3(17) . .
O3' C4' C5' C9' -157.3(16) . .
O4' C4' C5' C9' 19(3) . .
C9' C5' C6' C7' 0.0 . .
C4' C5' C6' C7' -176.2(15) . .
C5' C6' C7' N1' 0.0 . .
C6' C7' N1' C8' 0.0 . .
C6' C7' N1' C10' 169.8(14) . .
C7' N1' C8' C9' 0.0 . .
C10' N1' C8' C9' -169.6(14) . .
N1' C8' C9' C5' 0.0 . .
C6' C5' C9' C8' 0.0 . .
C4' C5' C9' C8' 176.2(16) . .
C8' N1' C10' C11 164.0(14) . .
C7' N1' C10' C11 -6(2) . .
N1 C10 C11 C12 113.5(19) . 2_665
N1 C10 C11 C12 -65(3) . .
N1 C10 C11 C10' -78(2) . .
N1' C10' C11 C12 87(2) . 2_665
N1' C10' C11 C10 71(3) . .
N1' C10' C11 C12 -97.7(16) . .
C12 C11 C12 C11 3(2) 2_665 3_565
C10 C11 C12 C11 -179.0(9) . 3_565
C10' C11 C12 C11 -173.7(10) . 3_565
C12 C11 C12 C13 -176.2(7) 2_665 .
C10 C11 C12 C13 2.1(16) . .
C10' C11 C12 C13 7.4(13) . .
O2 C1 O1 Cd1 3.6(8) . .
O1 C1 O2 Cd1 -3.3(7) . .
O4 C4 O3 Cd1 10(5) . .
C5 C4 O3 Cd1 -173.5(17) . .
O4' C4' O3' Cd1 7(2) . .
C5' C4' O3' Cd1 -176.1(18) . .
O3' C4' O4' Cd1 -7(2) . .
C5' C4' O4' Cd1 177(2) . .
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 -0.141 -0.028 0.000 7779.0 2444.7
