#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:19:50 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180034 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/28/7032808.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_7032808
loop_
_publ_author_name
'Zhang, Chuanqi'
'Sun, Libo'
'Yan, Yan'
'Li, Jiyang'
'Song, Xiaowei'
'Liu, Yunling'
'Liang, Zhiqiang'
_publ_section_title
;
 A luminescent cadmium metal-organic framework for sensing of
 nitroaromatic explosives.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              230
_journal_page_last               236
_journal_paper_doi               10.1039/c4dt02227k
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C96 H72 Cd6 N4 O29'
_chemical_formula_weight         2419.98
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 95.409(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   19.524(4)
_cell_length_b                   10.049(2)
_cell_length_c                   25.359(5)
_cell_measurement_reflns_used    1076
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.05
_cell_measurement_theta_min      2.39
_cell_volume                     4953.2(17)
_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      296(2)
_diffrn_detector_area_resol_mean 5.0cm
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.1021
_diffrn_reflns_av_sigmaI/netI    0.1278
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            17595
_diffrn_reflns_theta_full        28.21
_diffrn_reflns_theta_max         28.21
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    1.343
_exptl_absorpt_correction_T_max  0.7751
_exptl_absorpt_correction_T_min  0.7476
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2392
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.612
_refine_diff_density_min         -1.183
_refine_diff_density_rms         0.182
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         6090
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1487
_refine_ls_R_factor_gt           0.0704
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0913P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1698
_refine_ls_wR_factor_ref         0.2050
_reflns_number_gt                3121
_reflns_number_total             6090
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt02227k2.cif
_cod_data_source_block           y
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 2827 2014-09-09 07:05:25Z andrius 

 Adding full bibliography for 7032808.cif.
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7032808
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'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 0.589277(18) 1.04870(3) 0.983691(14) 0.03959(9) Uani 1 1 d .
Cd2 Cd 0.7500 1.2500 1.0000 0.04276(14) Uani 1 2 d S
O1 O 0.68891(19) 1.1072(4) 0.94280(13) 0.0673(12) Uani 1 1 d .
O2 O 0.60674(19) 1.0125(5) 0.89424(14) 0.0700(13) Uani 1 1 d .
O3 O 1.02415(17) 0.5832(3) 0.54768(13) 0.0409(9) Uani 1 1 d .
O4 O 1.10823(17) 0.6675(3) 0.50662(13) 0.0467(10) Uani 1 1 d .
O5 O 1.07473(18) 1.2824(3) 0.53538(12) 0.0435(9) Uani 1 1 d .
O6 O 1.15180(16) 1.1438(4) 0.50677(14) 0.0522(10) Uani 1 1 d .
O7 O 0.7782(2) 1.4123(4) 0.94248(16) 0.0655(12) Uani 1 1 d .
C1 C 0.6659(2) 1.0598(5) 0.89936(18) 0.0382(13) Uani 1 1 d .
C2 C 0.7090(2) 1.0520(5) 0.85408(18) 0.0386(13) Uani 1 1 d .
C3 C 0.6864(3) 0.9852(6) 0.80831(18) 0.0510(16) Uani 1 1 d .
H3 H 0.6427 0.9475 0.8044 0.061 Uiso 1 1 calc R
C4 C 0.7292(3) 0.9748(6) 0.7683(2) 0.0488(16) Uani 1 1 d .
H4 H 0.7134 0.9303 0.7373 0.059 Uiso 1 1 calc R
C5 C 0.7954(3) 1.0286(5) 0.77246(18) 0.0417(14) Uani 1 1 d .
C6 C 0.8171(3) 1.0975(6) 0.8181(2) 0.0588(18) Uani 1 1 d .
H6 H 0.8604 1.1366 0.8218 0.071 Uiso 1 1 calc R
C7 C 0.7736(3) 1.1085(7) 0.8589(2) 0.065(2) Uani 1 1 d .
H7 H 0.7886 1.1546 0.8896 0.078 Uiso 1 1 calc R
C8 C 0.8416(2) 1.0147(5) 0.72875(19) 0.0441(14) Uani 1 1 d .
C9 C 0.8335(3) 0.9106(5) 0.6923(2) 0.0507(15) Uani 1 1 d .
H9 H 0.7975 0.8509 0.6943 0.061 Uiso 1 1 calc R
C10 C 0.8775(3) 0.8941(5) 0.65374(19) 0.0524(15) Uani 1 1 d .
H10 H 0.8716 0.8218 0.6308 0.063 Uiso 1 1 calc R
C11 C 0.9311(2) 0.9843(5) 0.64821(18) 0.0386(13) Uani 1 1 d .
C12 C 0.9360(3) 1.0876(5) 0.6838(2) 0.0536(16) Uani 1 1 d .
H12 H 0.9711 1.1492 0.6814 0.064 Uiso 1 1 calc R
C13 C 0.8926(3) 1.1064(5) 0.7229(2) 0.0474(15) Uani 1 1 d .
H13 H 0.8977 1.1802 0.7450 0.057 Uiso 1 1 calc R
C14 C 0.9813(2) 0.9634(5) 0.60852(17) 0.0327(12) Uani 1 1 d .
C15 C 0.9980(2) 0.8356(5) 0.59157(17) 0.0369(12) Uani 1 1 d .
H15 H 0.9766 0.7619 0.6049 0.044 Uiso 1 1 calc R
C16 C 1.0461(2) 0.8173(5) 0.55509(17) 0.0325(12) Uani 1 1 d .
C17 C 1.0797(2) 0.9259(4) 0.53749(18) 0.0342(12) Uani 1 1 d .
H17 H 1.1142 0.9134 0.5151 0.041 Uiso 1 1 calc R
C18 C 1.0636(2) 1.0539(5) 0.55232(17) 0.0310(11) Uani 1 1 d .
C19 C 1.0149(2) 1.0719(4) 0.58816(18) 0.0352(12) Uani 1 1 d .
H19 H 1.0045 1.1576 0.5988 0.042 Uiso 1 1 calc R
C20 C 1.0599(2) 0.6801(5) 0.53544(18) 0.0361(13) Uani 1 1 d .
C21 C 1.0993(2) 1.1707(5) 0.52976(18) 0.0360(12) Uani 1 1 d .
C22 C 0.7469(4) 1.5203(7) 0.9416(3) 0.085(2) Uani 1 1 d .
H22 H 0.7144 1.5331 0.9657 0.102 Uiso 1 1 calc R
N1 N 0.7573(2) 1.6175(5) 0.90845(18) 0.0673(17) Uani 1 1 d D
C23 C 0.7186(5) 1.7371(9) 0.9137(4) 0.134(4) Uani 1 1 d .
H23A H 0.6836 1.7215 0.9372 0.201 Uiso 1 1 calc R
H23B H 0.6975 1.7636 0.8796 0.201 Uiso 1 1 calc R
H23C H 0.7488 1.8064 0.9279 0.201 Uiso 1 1 calc R
C24 C 0.8023(3) 1.6275(11) 0.8704(2) 0.130(4) Uani 1 1 d D
H24A H 0.8288 1.5472 0.8697 0.195 Uiso 1 1 calc R
H24B H 0.8326 1.7016 0.8783 0.195 Uiso 1 1 calc R
H24C H 0.7771 1.6409 0.8364 0.195 Uiso 1 1 calc R
O1W O 0.0000 0.421(2) 0.2500 0.152(6) Uani 0.50 2 d SPU
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
O5 Cd1 O4 128.21(12) 8_476 8_466
O5 Cd1 O3 85.13(12) 8_476 4_656
O4 Cd1 O3 111.10(12) 8_466 4_656
O5 Cd1 O2 137.65(15) 8_476 .
O4 Cd1 O2 93.66(15) 8_466 .
O3 Cd1 O2 84.98(12) 4_656 .
O5 Cd1 O1 103.27(14) 8_476 .
O4 Cd1 O1 103.26(14) 8_466 .
O3 Cd1 O1 127.89(12) 4_656 .
O2 Cd1 O1 54.24(13) . .
O5 Cd1 O3 85.43(11) 8_476 8_466
O4 Cd1 O3 54.11(11) 8_466 8_466
O3 Cd1 O3 77.04(12) 4_656 8_466
O2 Cd1 O3 131.65(14) . 8_466
O1 Cd1 O3 153.68(13) . 8_466
O5 Cd1 C1 123.53(14) 8_476 .
O4 Cd1 C1 98.73(13) 8_466 .
O3 Cd1 C1 107.67(13) 4_656 .
O2 Cd1 C1 27.14(14) . .
O1 Cd1 C1 27.12(13) . .
O3 Cd1 C1 150.62(13) 8_466 .
O5 Cd1 C20 108.73(13) 8_476 8_466
O4 Cd1 C20 27.00(13) 8_466 8_466
O3 Cd1 C20 93.10(13) 4_656 8_466
O2 Cd1 C20 112.85(16) . 8_466
O1 Cd1 C20 129.65(15) . 8_466
O3 Cd1 C20 27.22(12) 8_466 8_466
C1 Cd1 C20 124.49(14) . 8_466
O6 Cd2 O6 180.00(18) 2_756 8_476
O6 Cd2 O7 91.84(13) 2_756 .
O6 Cd2 O7 88.15(13) 8_476 .
O6 Cd2 O7 88.15(13) 2_756 7_677
O6 Cd2 O7 91.85(13) 8_476 7_677
O7 Cd2 O7 180.000(1) . 7_677
O6 Cd2 O1 92.98(14) 2_756 .
O6 Cd2 O1 87.02(14) 8_476 .
O7 Cd2 O1 100.63(14) . .
O7 Cd2 O1 79.37(14) 7_677 .
O6 Cd2 O1 87.02(14) 2_756 7_677
O6 Cd2 O1 92.98(14) 8_476 7_677
O7 Cd2 O1 79.37(14) . 7_677
O7 Cd2 O1 100.63(14) 7_677 7_677
O1 Cd2 O1 180.00(13) . 7_677
C1 O1 Cd2 157.2(4) . .
C1 O1 Cd1 92.9(3) . .
Cd2 O1 Cd1 106.18(14) . .
C1 O2 Cd1 93.3(3) . .
C20 O3 Cd1 124.7(3) . 4_646
C20 O3 Cd1 85.6(3) . 8_565
Cd1 O3 Cd1 102.96(12) 4_646 8_565
C20 O4 Cd1 97.6(3) . 8_565
C21 O5 Cd1 124.4(3) . 8_575
C21 O6 Cd2 133.1(3) . 2_756
C22 O7 Cd2 119.1(4) . .
O1 C1 O2 119.5(4) . .
O1 C1 C2 121.4(4) . .
O2 C1 C2 119.1(4) . .
O1 C1 Cd1 60.0(3) . .
O2 C1 Cd1 59.6(2) . .
C2 C1 Cd1 174.5(3) . .
C3 C2 C7 119.6(5) . .
C3 C2 C1 121.1(4) . .
C7 C2 C1 119.3(4) . .
C2 C3 C4 119.3(5) . .
C2 C3 H3 120.4 . .
C4 C3 H3 120.4 . .
C3 C4 C5 122.4(5) . .
C3 C4 H4 118.8 . .
C5 C4 H4 118.8 . .
C6 C5 C4 117.8(5) . .
C6 C5 C8 120.6(5) . .
C4 C5 C8 121.6(4) . .
C5 C6 C7 119.9(5) . .
C5 C6 H6 120.0 . .
C7 C6 H6 120.0 . .
C2 C7 C6 121.0(5) . .
C2 C7 H7 119.5 . .
C6 C7 H7 119.5 . .
C13 C8 C9 117.9(5) . .
C13 C8 C5 120.7(5) . .
C9 C8 C5 121.4(5) . .
C10 C9 C8 121.6(5) . .
C10 C9 H9 119.2 . .
C8 C9 H9 119.2 . .
C9 C10 C11 121.1(5) . .
C9 C10 H10 119.4 . .
C11 C10 H10 119.4 . .
C12 C11 C10 115.4(4) . .
C12 C11 C14 123.0(4) . .
C10 C11 C14 121.6(4) . .
C11 C12 C13 124.7(5) . .
C11 C12 H12 117.7 . .
C13 C12 H12 117.7 . .
C12 C13 C8 119.2(5) . .
C12 C13 H13 120.4 . .
C8 C13 H13 120.4 . .
C19 C14 C15 118.1(4) . .
C19 C14 C11 120.2(4) . .
C15 C14 C11 121.7(4) . .
C16 C15 C14 121.1(4) . .
C16 C15 H15 119.5 . .
C14 C15 H15 119.5 . .
C17 C16 C15 119.1(4) . .
C17 C16 C20 121.2(4) . .
C15 C16 C20 119.8(4) . .
C16 C17 C18 121.5(4) . .
C16 C17 H17 119.2 . .
C18 C17 H17 119.2 . .
C17 C18 C19 119.1(4) . .
C17 C18 C21 119.7(4) . .
C19 C18 C21 121.2(4) . .
C18 C19 C14 121.0(4) . .
C18 C19 H19 119.5 . .
C14 C19 H19 119.5 . .
O4 C20 O3 122.2(4) . .
O4 C20 C16 117.1(4) . .
O3 C20 C16 120.6(4) . .
O4 C20 Cd1 55.4(2) . 8_565
O3 C20 Cd1 67.2(2) . 8_565
C16 C20 Cd1 170.1(3) . 8_565
O5 C21 O6 126.4(4) . .
O5 C21 C18 117.8(4) . .
O6 C21 C18 115.9(4) . .
O7 C22 N1 123.6(6) . .
O7 C22 H22 118.2 . .
N1 C22 H22 118.2 . .
C22 N1 C24 130.8(7) . .
C22 N1 C23 116.6(6) . .
C24 N1 C23 112.5(7) . .
N1 C23 H23A 109.5 . .
N1 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
N1 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
N1 C24 H24A 109.5 . .
N1 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
N1 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O5 2.180(3) 8_476
Cd1 O4 2.270(3) 8_466
Cd1 O3 2.308(3) 4_656
Cd1 O2 2.354(4) .
Cd1 O1 2.363(4) .
Cd1 O3 2.529(3) 8_466
Cd1 C1 2.726(5) .
Cd1 C20 2.735(5) 8_466
Cd2 O6 2.215(3) 2_756
Cd2 O6 2.215(3) 8_476
Cd2 O7 2.289(4) .
Cd2 O7 2.289(4) 7_677
Cd2 O1 2.293(4) .
Cd2 O1 2.294(4) 7_677
O1 C1 1.244(6) .
O2 C1 1.245(6) .
O3 C20 1.255(6) .
O3 Cd1 2.308(3) 4_646
O3 Cd1 2.529(3) 8_565
O4 C20 1.253(6) .
O4 Cd1 2.270(3) 8_565
O5 C21 1.233(6) .
O5 Cd1 2.180(3) 8_575
O6 C21 1.256(5) .
O6 Cd2 2.215(3) 2_756
O7 C22 1.244(8) .
C1 C2 1.488(6) .
C2 C3 1.377(7) .
C2 C7 1.378(8) .
C3 C4 1.379(7) .
C3 H3 0.9300 .
C4 C5 1.396(7) .
C4 H4 0.9300 .
C5 C6 1.381(7) .
C5 C8 1.499(7) .
C6 C7 1.402(7) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C13 1.376(7) .
C8 C9 1.394(7) .
C9 C10 1.371(7) .
C9 H9 0.9300 .
C10 C11 1.403(7) .
C10 H10 0.9300 .
C11 C12 1.373(7) .
C11 C14 1.484(6) .
C12 C13 1.374(7) .
C12 H12 0.9300 .
C13 H13 0.9300 .
C14 C19 1.396(6) .
C14 C15 1.402(7) .
C15 C16 1.391(6) .
C15 H15 0.9300 .
C16 C17 1.370(6) .
C16 C20 1.499(6) .
C17 C18 1.385(6) .
C17 H17 0.9300 .
C18 C19 1.387(6) .
C18 C21 1.506(6) .
C19 H19 0.9300 .
C20 Cd1 2.735(5) 8_565
C22 N1 1.317(8) .
C22 H22 0.9300 .
N1 C24 1.369(6) .
N1 C23 1.433(10) .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
