#------------------------------------------------------------------------------
#$Date: 2015-07-05 10:52:21 +0300 (Sun, 05 Jul 2015) $
#$Revision: 140078 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/32/4513201.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_4513201
loop_
_publ_author_name
'Singh, Divyendu'
'Nagaraja, C. M.'
_publ_section_title
;
 Auxiliary Ligand-Assisted Structural Variation of Cd(II) Metal--Organic
 Frameworks Showing 2D → 3D Polycatenation and
 Interpenetration: Synthesis, Structure, Luminescence Properties, and
 Selective Sensing of Trinitrophenol
;
_journal_issue                   7
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3356
_journal_paper_doi               10.1021/acs.cgd.5b00450
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         'C18 H14 Cd N4 O6'
_chemical_formula_sum            'C18 H14 Cd N4 O6'
_chemical_formula_weight         494.73
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                74.197(2)
_cell_angle_beta                 84.359(2)
_cell_angle_gamma                89.099(2)
_cell_formula_units_Z            2
_cell_length_a                   5.9502(3)
_cell_length_b                   9.9575(5)
_cell_length_c                   16.4531(9)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.6
_cell_volume                     933.38(8)
_computing_cell_refinement       'APEX2 (Bruker, 2010); SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2009);XPREP(Sheldrick,2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_laue_measured_fraction_full 0.997
_diffrn_reflns_laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            29958
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.287
_diffrn_reflns_theta_min         2.585
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.215
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6332
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.760
_exptl_crystal_description       block
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.250
_refine_diff_density_max         2.915
_refine_diff_density_min         -1.876
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.256
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     270
_refine_ls_number_reflns         4608
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.256
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0461
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0319P)²+7.1078P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1297
_refine_ls_wR_factor_ref         0.1314
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4309
_reflns_number_total             4608
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cg5b00450_si_002.cif
_cod_data_source_block           compound3
_cod_depositor_comments
'Adding full bibliography for 4513199--4513202.cif.'
_cod_database_code               4513201
_shelx_shelxl_version_number     2014/7
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Cd1 Cd 0.41919(6) 0.28768(4) 0.24679(2) 0.01420(11) Uani 1 1 d . .
O2 O 0.1402(6) 0.4574(4) 0.2247(3) 0.0233(8) Uani 1 1 d . .
C3 C -0.0637(8) 0.7225(5) 0.2415(3) 0.0175(10) Uani 1 1 d . .
H3 H -0.1868 0.6701 0.2363 0.021 Uiso 1 1 calc R U
C4 C -0.0672(8) -0.1393(5) 0.2516(3) 0.0178(10) Uani 1 1 d . .
H4 H -0.1931 -0.0834 0.2537 0.021 Uiso 1 1 calc R U
O1 O 0.4713(6) 0.5356(4) 0.2458(2) 0.0196(7) Uani 1 1 d . .
O3 O 0.4638(6) 0.0343(4) 0.2600(2) 0.0199(7) Uani 1 1 d . .
O4 O 0.1216(6) 0.1175(4) 0.2778(3) 0.0225(8) Uani 1 1 d . .
O1W O 0.7947(7) 0.2944(5) 0.2223(3) 0.0264(9) Uani 1 1 d . .
O5 O 0.2907(6) -0.2126(3) 0.2504(2) 0.0141(7) Uani 1 1 d . .
N1 N 0.4356(7) 0.2544(4) 0.3926(3) 0.0160(8) Uani 1 1 d . .
N2 N 0.4314(7) 0.2927(5) 0.1018(3) 0.0174(8) Uani 1 1 d . .
C12 C 0.7732(9) 0.0951(5) -0.0299(3) 0.0210(10) Uani 1 1 d . .
H12 H 0.7713 0.0752 -0.0819 0.025 Uiso 1 1 calc R U
C1 C 0.2677(8) 0.5519(5) 0.2370(3) 0.0155(9) Uani 1 1 d . .
C6 C 0.2552(8) 0.0229(5) 0.2657(3) 0.0148(9) Uani 1 1 d . .
C5 C 0.1497(8) -0.1061(5) 0.2574(3) 0.0141(9) Uani 1 1 d . .
C16 C 0.6088(10) 0.3121(6) 0.5040(4) 0.0248(11) Uani 1 1 d . .
N3 N 0.9263(8) 0.0429(5) 0.0179(3) 0.0234(10) Uani 1 1 d . .
C15 C 0.4577(10) 0.2224(6) 0.5632(4) 0.0283(12) Uani 1 1 d . .
H15 H 0.4618 0.2134 0.6208 0.034 Uiso 1 1 calc R U
C18 C 0.7791(11) 0.3921(7) 0.5316(4) 0.0298(13) Uani 1 1 d . .
H18 H 0.7764 0.3874 0.5889 0.036 Uiso 1 1 calc R U
C17 C 0.5912(10) 0.3250(6) 0.4184(4) 0.0234(11) Uani 1 1 d . .
H17 H 0.6908 0.3845 0.3779 0.028 Uiso 1 1 calc R U
C10 C 0.5998(9) 0.1859(5) -0.0044(3) 0.0193(10) Uani 1 1 d . .
C2 C 0.1554(8) 0.6835(5) 0.2410(3) 0.0137(9) Uani 1 1 d . .
C11 C 0.5903(9) 0.2108(6) 0.0749(3) 0.0216(10) Uani 1 1 d . .
H11 H 0.6976 0.1697 0.1112 0.026 Uiso 1 1 calc R U
C13 C 0.2966(10) 0.1671(6) 0.4509(4) 0.0290(12) Uani 1 1 d . .
H13 H 0.1903 0.1170 0.4327 0.035 Uiso 1 1 calc R U
C14 C 0.3030(11) 0.1474(7) 0.5368(4) 0.0356(14) Uani 1 1 d . .
H14 H 0.2046 0.0847 0.5759 0.043 Uiso 1 1 calc R U
C9 C 0.4384(10) 0.2467(6) -0.0572(3) 0.0249(11) Uani 1 1 d . .
H9 H 0.4366 0.2301 -0.1101 0.030 Uiso 1 1 calc R U
C7 C 0.2805(10) 0.3509(6) 0.0494(4) 0.0253(11) Uani 1 1 d . .
H7 H 0.1703 0.4066 0.0673 0.030 Uiso 1 1 calc R U
C8 C 0.2789(10) 0.3328(7) -0.0307(4) 0.0297(13) Uani 1 1 d . .
H8 H 0.1726 0.3776 -0.0663 0.036 Uiso 1 1 calc R U
N4 N 0.9282(9) 0.4665(6) 0.4797(3) 0.0310(11) Uani 1 1 d . .
H1A H 0.870(12) 0.229(8) 0.241(5) 0.029(19) Uiso 1 1 d . .
H1B H 0.846(12) 0.350(8) 0.222(5) 0.03(2) Uiso 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'
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
O1W Cd1 O2 133.76(15) . .
O1W Cd1 N1 91.95(16) . .
O2 Cd1 N1 98.84(15) . .
O1W Cd1 N2 84.00(16) . .
O2 Cd1 N2 88.81(14) . .
N1 Cd1 N2 172.12(15) . .
O1W Cd1 O4 137.99(14) . .
O2 Cd1 O4 87.23(13) . .
N1 Cd1 O4 89.47(14) . .
N2 Cd1 O4 89.05(14) . .
O1W Cd1 O3 84.15(14) . .
O2 Cd1 O3 139.49(12) . .
N1 Cd1 O3 92.22(14) . .
N2 Cd1 O3 80.67(14) . .
O4 Cd1 O3 53.84(12) . .
O1W Cd1 O1 83.10(14) . .
O2 Cd1 O1 54.77(12) . .
N1 Cd1 O1 81.50(13) . .
N2 Cd1 O1 104.63(14) . .
O4 Cd1 O1 138.42(12) . .
O3 Cd1 O1 165.57(12) . .
O1W Cd1 C1 108.86(15) . .
O2 Cd1 C1 28.00(13) . .
N1 Cd1 C1 88.36(15) . .
N2 Cd1 C1 99.33(15) . .
O4 Cd1 C1 113.15(13) . .
O3 Cd1 C1 166.96(13) . .
O1 Cd1 C1 26.87(13) . .
O1W Cd1 C6 110.75(15) . .
O2 Cd1 C6 113.11(13) . .
N1 Cd1 C6 94.04(14) . .
N2 Cd1 C6 81.15(15) . .
O4 Cd1 C6 27.40(13) . .
O3 Cd1 C6 26.77(13) . .
O1 Cd1 C6 165.68(13) . .
C1 Cd1 C6 140.19(14) . .
C1 O2 Cd1 93.7(3) . .
C2 C3 C4 106.0(4) . 1_565
C5 C4 C3 106.3(4) . 1_545
C1 O1 Cd1 87.8(3) . .
C6 O3 Cd1 88.7(3) . .
C6 O4 Cd1 92.4(3) . .
C5 O5 C2 106.0(4) . 1_545
C13 N1 C17 118.7(5) . .
C13 N1 Cd1 122.4(3) . .
C17 N1 Cd1 118.9(3) . .
C7 N2 C11 117.8(5) . .
C7 N2 Cd1 126.0(4) . .
C11 N2 Cd1 115.5(3) . .
N3 C12 C10 121.2(5) . .
O1 C1 O2 123.3(4) . .
O1 C1 C2 121.0(4) . .
O2 C1 C2 115.8(4) . .
O1 C1 Cd1 65.3(3) . .
O2 C1 Cd1 58.3(2) . .
C2 C1 Cd1 171.0(3) . .
O3 C6 O4 123.5(4) . .
O3 C6 C5 120.1(4) . .
O4 C6 C5 116.4(4) . .
O3 C6 Cd1 64.5(2) . .
O4 C6 Cd1 60.2(2) . .
C5 C6 Cd1 167.5(3) . .
C4 C5 O5 110.8(4) . .
C4 C5 C6 132.1(4) . .
O5 C5 C6 117.1(4) . .
C15 C16 C17 117.8(5) . .
C15 C16 C18 120.7(5) . .
C17 C16 C18 121.6(5) . .
C12 N3 N3 112.1(6) . 2_755
C14 C15 C16 120.0(6) . .
N4 C18 C16 122.0(5) . .
N1 C17 C16 122.1(5) . .
C9 C10 C11 117.9(5) . .
C9 C10 C12 121.4(5) . .
C11 C10 C12 120.7(5) . .
C3 C2 O5 110.9(4) . 1_565
C3 C2 C1 132.5(4) . .
O5 C2 C1 116.5(4) 1_565 .
N2 C11 C10 122.9(5) . .
N1 C13 C14 123.0(5) . .
C15 C14 C13 118.4(6) . .
C10 C9 C8 119.4(5) . .
N2 C7 C8 123.1(5) . .
C7 C8 C9 118.9(5) . .
C18 N4 N4 112.0(6) . 2_766
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1W 2.230(4) .
Cd1 O2 2.332(4) .
Cd1 N1 2.343(4) .
Cd1 N2 2.366(4) .
Cd1 O4 2.390(4) .
Cd1 O3 2.485(3) .
Cd1 O1 2.488(3) .
Cd1 C1 2.736(5) .
Cd1 C6 2.752(5) .
O2 C1 1.287(6) .
C3 C2 1.355(7) .
C3 C4 1.430(7) 1_565
C4 C5 1.356(7) .
C4 C3 1.430(7) 1_545
O1 C1 1.237(6) .
O3 C6 1.240(6) .
O4 C6 1.268(6) .
O5 C5 1.365(5) .
O5 C2 1.371(5) 1_545
N1 C13 1.332(7) .
N1 C17 1.338(6) .
N2 C7 1.323(7) .
N2 C11 1.358(7) .
C12 N3 1.274(7) .
C12 C10 1.467(7) .
C1 C2 1.476(6) .
C6 C5 1.482(6) .
C16 C15 1.391(8) .
C16 C17 1.394(8) .
C16 C18 1.476(8) .
N3 N3 1.412(9) 2_755
C15 C14 1.368(9) .
C18 N4 1.262(8) .
C10 C9 1.379(8) .
C10 C11 1.388(7) .
C2 O5 1.371(5) 1_565
C13 C14 1.378(8) .
C9 C8 1.386(8) .
C7 C8 1.377(8) .
N4 N4 1.413(9) 2_766
