#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/31/4513199.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_4513199
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         'C21 H14 Cd1 N3 O5'
_chemical_formula_sum            'C21 H14 Cd N3 O5'
_chemical_formula_weight         500.76
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 108.294(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.7783(9)
_cell_length_b                   9.8847(7)
_cell_length_c                   18.2783(15)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.3
_cell_volume                     2020.5(3)
_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 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_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  0.0821
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            57886
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.319
_diffrn_reflns_theta_min         2.347
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.119
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6869
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             996
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.190
_refine_diff_density_max         0.801
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         5030
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0441
_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)+(0.0279P)²+3.1099P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0768
_refine_ls_wR_factor_ref         0.0840
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3774
_reflns_number_total             5030
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cg5b00450_si_002.cif
_cod_data_source_block           compound1
_cod_depositor_comments
'Adding full bibliography for 4513199--4513202.cif.'
_cod_original_formula_sum        'C21 H14 Cd1 N3 O5'
_cod_database_code               4513199
#BEGIN Tags that were not found in dictionaries:
_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.
;
_shelxl_version_number           2014-3
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Cd1 Cd 0.65981(2) 0.02598(2) 0.84344(2) 0.02485(8) Uani 1 1 d . .
O5 O 0.6719(2) -0.4739(2) 0.89807(13) 0.0318(5) Uani 1 1 d . .
O1 O 0.7107(2) -0.1290(3) 0.95262(16) 0.0463(7) Uani 1 1 d . .
O2 O 0.6452(3) -0.2195(3) 0.83735(16) 0.0500(7) Uani 1 1 d . .
O3 O 0.6431(3) 0.2728(3) 0.83445(16) 0.0475(7) Uani 1 1 d . .
O4 O 0.7143(3) 0.1812(3) 0.94940(17) 0.0521(8) Uani 1 1 d . .
N2 N 0.5906(2) 0.0224(3) 0.70466(15) 0.0308(6) Uani 1 1 d . .
N3 N 0.8571(2) 0.0192(3) 0.83974(16) 0.0287(6) Uani 1 1 d . .
N1 N 0.4582(3) 0.0278(4) 0.84089(19) 0.0437(8) Uani 1 1 d . .
C7 C 1.0941(3) 0.0205(4) 0.8395(2) 0.0321(8) Uani 1 1 d . .
C2 C 0.6875(3) -0.3639(4) 0.9451(2) 0.0323(8) Uani 1 1 d . .
C5 C 0.6870(3) 0.4140(4) 0.9438(2) 0.0355(8) Uani 1 1 d . .
C15 C 0.5358(4) 0.1260(4) 0.5810(2) 0.0452(10) Uani 1 1 d . .
H15 H 0.5230 0.2061 0.5530 0.054 Uiso 1 1 calc R U
C6 C 0.6805(3) 0.2804(4) 0.9062(2) 0.0365(9) Uani 1 1 d . .
C14 C 0.5187(3) 0.0050(3) 0.54307(19) 0.0293(8) Uani 1 1 d . .
C1 C 0.6808(3) -0.2283(4) 0.9088(2) 0.0327(8) Uani 1 1 d . .
C3 C 0.7110(4) -0.4042(4) 1.0186(2) 0.0497(11) Uani 1 1 d . .
H3 H 0.7250 -0.3488 1.0617 0.060 Uiso 1 1 calc R U
C4 C 0.7104(4) 0.4522(4) 1.0178(2) 0.0502(11) Uani 1 1 d . .
H4 H 0.7237 0.3954 1.0603 0.060 Uiso 1 1 calc R U
C18 C 0.3086(3) -0.0413(5) 0.8947(2) 0.0554(12) Uani 1 1 d . .
H18 H 0.2906 -0.0893 0.9334 0.066 Uiso 1 1 calc R U
C13 C 0.5398(4) -0.1077(4) 0.5891(2) 0.0548(12) Uani 1 1 d . .
H13 H 0.5302 -0.1932 0.5668 0.066 Uiso 1 1 calc R U
C17 C 0.4246(3) -0.0364(5) 0.8931(2) 0.0559(12) Uani 1 1 d . .
H17 H 0.4829 -0.0817 0.9316 0.067 Uiso 1 1 calc R U
C11 C 1.0013(3) 0.0389(6) 0.7746(2) 0.0640(15) Uani 1 1 d . .
H11 H 1.0155 0.0533 0.7279 0.077 Uiso 1 1 calc R U
C19 C 0.2206(3) 0.0236(4) 0.8399(2) 0.0367(8) Uani 1 1 d . .
C12 C 0.5753(4) -0.0951(4) 0.6683(2) 0.0545(12) Uani 1 1 d . .
H12 H 0.5891 -0.1737 0.6977 0.065 Uiso 1 1 calc R U
C16 C 0.5717(4) 0.1310(4) 0.6604(2) 0.0447(10) Uani 1 1 d . .
H16 H 0.5832 0.2155 0.6841 0.054 Uiso 1 1 calc R U
C9 C 0.9470(3) 0.0002(6) 0.9026(2) 0.0681(17) Uani 1 1 d . .
H9 H 0.9301 -0.0142 0.9483 0.082 Uiso 1 1 calc R U
C8 C 1.0652(3) 0.0004(6) 0.9053(2) 0.0749(18) Uani 1 1 d . .
H8 H 1.1252 -0.0133 0.9519 0.090 Uiso 1 1 calc R U
C20 C 0.2562(4) 0.1000(7) 0.7878(3) 0.088(2) Uani 1 1 d . .
H20 H 0.2007 0.1514 0.7508 0.106 Uiso 1 1 calc R U
C10 C 0.8852(3) 0.0366(5) 0.7771(2) 0.0591(13) Uani 1 1 d . .
H10 H 0.8234 0.0483 0.7311 0.071 Uiso 1 1 calc R U
C21 C 0.3747(4) 0.0992(7) 0.7911(3) 0.092(2) Uani 1 1 d . .
H21 H 0.3970 0.1525 0.7560 0.110 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
N3 Cd1 N1 177.09(11) . .
N3 Cd1 O4 91.44(10) . .
N1 Cd1 O4 91.36(12) . .
N3 Cd1 N2 88.84(9) . .
N1 Cd1 N2 88.50(10) . .
O4 Cd1 N2 141.01(10) . .
N3 Cd1 O2 91.51(10) . .
N1 Cd1 O2 87.16(11) . .
O4 Cd1 O2 132.31(9) . .
N2 Cd1 O2 86.64(10) . .
N3 Cd1 O1 90.81(10) . .
N1 Cd1 O1 90.49(10) . .
O4 Cd1 O1 78.81(9) . .
N2 Cd1 O1 140.18(10) . .
O2 Cd1 O1 53.56(9) . .
N3 Cd1 O3 94.95(10) . .
N1 Cd1 O3 86.09(11) . .
O4 Cd1 O3 53.95(9) . .
N2 Cd1 O3 87.17(10) . .
O2 Cd1 O3 170.95(9) . .
O1 Cd1 O3 132.47(9) . .
N3 Cd1 C6 94.56(10) . .
N1 Cd1 C6 87.61(12) . .
O4 Cd1 C6 26.93(11) . .
N2 Cd1 C6 114.22(12) . .
O2 Cd1 C6 158.34(11) . .
O1 Cd1 C6 105.50(11) . .
O3 Cd1 C6 27.06(10) . .
C2 O5 C5 107.2(3) . 1_545
C1 O1 Cd1 91.2(2) . .
C1 O2 Cd1 91.5(2) . .
C6 O3 Cd1 89.7(2) . .
C6 O4 Cd1 92.3(2) . .
C16 N2 C12 115.9(3) . .
C16 N2 Cd1 124.7(2) . .
C12 N2 Cd1 119.4(2) . .
C10 N3 C9 115.7(3) . .
C10 N3 Cd1 123.3(2) . .
C9 N3 Cd1 121.0(2) . .
C17 N1 C21 115.7(3) . .
C17 N1 Cd1 121.0(3) . .
C21 N1 Cd1 123.1(3) . .
C11 C7 C8 115.9(3) . .
C11 C7 C19 122.4(3) . 1_655
C8 C7 C19 121.7(3) . 1_655
C3 C2 O5 109.8(3) . .
C3 C2 C1 132.7(4) . .
O5 C2 C1 117.4(3) . .
C4 C5 O5 109.5(3) . 1_565
C4 C5 C6 132.9(4) . .
O5 C5 C6 117.5(3) 1_565 .
C14 C15 C16 120.9(4) . .
O4 C6 O3 123.8(4) . .
O4 C6 C5 116.7(4) . .
O3 C6 C5 119.5(3) . .
O4 C6 Cd1 60.7(2) . .
O3 C6 Cd1 63.2(2) . .
C5 C6 Cd1 175.8(3) . .
C15 C14 C13 115.5(3) . .
C15 C14 C14 122.6(4) . 3_656
C13 C14 C14 121.9(4) . 3_656
O2 C1 O1 123.6(4) . .
O2 C1 C2 119.1(3) . .
O1 C1 C2 117.3(3) . .
C2 C3 C4 106.7(4) . 1_545
C5 C4 C3 106.8(4) . 1_565
C19 C18 C17 120.1(4) . .
C14 C13 C12 120.5(4) . .
N1 C17 C18 124.3(4) . .
C7 C11 C10 120.4(4) . .
C18 C19 C20 116.2(3) . .
C18 C19 C7 121.8(3) . 1_455
C20 C19 C7 121.9(3) . 1_455
N2 C12 C13 123.7(4) . .
N2 C16 C15 123.5(4) . .
N3 C9 C8 124.2(4) . .
C7 C8 C9 119.9(4) . .
C21 C20 C19 119.3(4) . .
N3 C10 C11 124.0(4) . .
N1 C21 C20 124.0(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N3 2.347(3) .
Cd1 N1 2.360(3) .
Cd1 O4 2.395(3) .
Cd1 N2 2.409(3) .
Cd1 O2 2.432(3) .
Cd1 O1 2.437(3) .
Cd1 O3 2.449(3) .
Cd1 C6 2.743(4) .
O5 C2 1.362(4) .
O5 C5 1.366(4) 1_545
O1 C1 1.246(4) .
O2 C1 1.243(4) .
O3 C6 1.248(5) .
O4 C6 1.243(5) .
N2 C16 1.320(5) .
N2 C12 1.322(5) .
N3 C10 1.300(5) .
N3 C9 1.309(5) .
N1 C17 1.306(5) .
N1 C21 1.317(5) .
C7 C11 1.350(5) .
C7 C8 1.363(5) .
C7 C19 1.488(4) 1_655
C2 C3 1.345(5) .
C2 C1 1.487(5) .
C5 C4 1.347(5) .
C5 O5 1.366(4) 1_565
C5 C6 1.480(5) .
C15 C14 1.365(5) .
C15 C16 1.379(5) .
C14 C13 1.371(5) .
C14 C14 1.499(7) 3_656
C3 C4 1.419(5) 1_545
C4 C3 1.419(5) 1_565
C18 C19 1.356(5) .
C18 C17 1.377(5) .
C13 C12 1.380(5) .
C11 C10 1.382(5) .
C19 C20 1.379(6) .
C19 C7 1.488(4) 1_455
C9 C8 1.377(5) .
C20 C21 1.378(6) .
