#------------------------------------------------------------------------------
#$Date: 2019-11-17 14:20:43 +0200 (Sun, 17 Nov 2019) $
#$Revision: 230461 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/75/7057523.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_7057523
loop_
_publ_author_name
'Chand, Santanu'
'Mondal, Manas'
'Pal, Shyam Chand'
'Pal, Arun'
'Maji, Sinchan'
'Mandal, Debaprasad'
'Das, Madhab C.'
_publ_section_title
;
 Two azo-functionalized luminescent 3D Cd(ii) MOFs for highly selective
 detection of Fe3+ and Al3+
;
_journal_issue                   15
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              12865
_journal_paper_doi               10.1039/C8NJ02338G
_journal_volume                  42
_journal_year                    2018
_chemical_formula_sum            'C18 H18 Cd N4 O4'
_chemical_formula_weight         466.76
_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-2014/7
_audit_update_record
;
2018-06-17 deposited with the CCDC.
2018-06-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.74(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.265(2)
_cell_length_b                   13.097(3)
_cell_length_c                   12.563(3)
_cell_measurement_reflns_used    3563
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.469
_cell_measurement_theta_min      2.299
_cell_volume                     1775.0(7)
_computing_cell_refinement       'SAINT 6.45 ( Bruker, 2003)'
_computing_data_collection       'SMART 5.628 (Bruker, 2003)'
_computing_data_reduction        'SAINT 6.45 ( Bruker, 2003)'
_computing_molecular_graphics    'Diamond 2.1e'
_computing_publication_material  'Diamond 2.1e'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       /w-scans
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_av_unetI/netI     0.0081
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            51742
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         26.449
_diffrn_reflns_theta_min         2.299
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.263
_exptl_absorpt_correction_T_max  0.8125
_exptl_absorpt_correction_T_min  0.7584
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS absorption correction - V2.10'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_description       cube
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.540
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3649
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0175
_refine_ls_R_factor_gt           0.0169
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0171P)²+1.8154P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0429
_refine_ls_wR_factor_ref         0.0432
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3563
_reflns_number_total             3649
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8nj02338g2.cif
_cod_data_source_block           Cd-MOF-2
_cod_depositor_comments
'Adding full bibliography for 7057522--7057523.cif.'
_cod_database_code               7057523
_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+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 0.47320(2) 0.52500(2) 0.33969(2) 0.01192(5) Uani 1 1 d . .
O3 O 0.97583(12) 0.08322(10) 0.68073(10) 0.0217(3) Uani 1 1 d . .
O2 O 0.59405(12) 0.32810(9) 0.60139(11) 0.0228(3) Uani 1 1 d . .
O1 O 0.60102(12) 0.40764(10) 0.44705(11) 0.0256(3) Uani 1 1 d . .
O4 O 0.86041(14) -0.05393(10) 0.65760(11) 0.0281(3) Uani 1 1 d . .
N1 N 0.30016(13) 0.43515(11) 0.35054(12) 0.0168(3) Uani 1 1 d . .
N4 N -0.34804(13) 0.61714(11) 0.34990(11) 0.0155(3) Uani 1 1 d . .
N3 N -0.02545(13) 0.57392(13) 0.33969(12) 0.0197(3) Uani 1 1 d . .
N2 N -0.02190(14) 0.48100(12) 0.35993(13) 0.0221(3) Uani 1 1 d . .
C1 C 0.61612(14) 0.33047(13) 0.50893(14) 0.0153(3) Uani 1 1 d . .
C9 C 0.30260(17) 0.33289(14) 0.35859(15) 0.0208(4) Uani 1 1 d . .
H9 H 0.3745 0.2986 0.3572 0.025 Uiso 1 1 calc R U
C2 C 0.67008(15) 0.23549(12) 0.47052(13) 0.0145(3) Uani 1 1 d . .
H2 H 0.6395 0.2327 0.3892 0.017 Uiso 1 1 calc R U
C8 C 0.89438(16) 0.02689(12) 0.62049(14) 0.0141(3) Uani 1 1 d . .
C6 C 0.69054(16) 0.04430(13) 0.47007(14) 0.0170(3) Uani 1 1 d . .
H6A H 0.6550 0.0416 0.3900 0.020 Uiso 1 1 calc R U
H6B H 0.6687 -0.0184 0.5010 0.020 Uiso 1 1 calc R U
C7 C 0.63520(15) 0.13525(13) 0.51620(14) 0.0165(3) Uani 1 1 d . .
H7A H 0.5457 0.1287 0.4955 0.020 Uiso 1 1 calc R U
H7B H 0.6659 0.1355 0.5967 0.020 Uiso 1 1 calc R U
C5 C 0.83242(15) 0.05159(12) 0.49782(13) 0.0140(3) Uani 1 1 d . .
H5 H 0.8588 -0.0011 0.4541 0.017 Uiso 1 1 calc R U
C3 C 0.81238(15) 0.24546(12) 0.50323(14) 0.0147(3) Uani 1 1 d . .
H3A H 0.8344 0.3081 0.4722 0.018 Uiso 1 1 calc R U
H3B H 0.8446 0.2495 0.5835 0.018 Uiso 1 1 calc R U
C12 C 0.09112(16) 0.43289(14) 0.35826(13) 0.0178(3) Uani 1 1 d . .
C13 C 0.19597(16) 0.48402(13) 0.34910(14) 0.0167(3) Uani 1 1 d . .
H13 H 0.1933 0.5547 0.3417 0.020 Uiso 1 1 calc R U
C4 C 0.87160(15) 0.15460(12) 0.46118(13) 0.0147(3) Uani 1 1 d . .
H4A H 0.9611 0.1607 0.4886 0.018 Uiso 1 1 calc R U
H4B H 0.8486 0.1567 0.3806 0.018 Uiso 1 1 calc R U
C15 C -0.24383(16) 0.56931(13) 0.34940(13) 0.0166(3) Uani 1 1 d . .
H15 H -0.2409 0.4984 0.3542 0.020 Uiso 1 1 calc R U
C10 C 0.20298(18) 0.27642(14) 0.36883(15) 0.0247(4) Uani 1 1 d . .
H10 H 0.2078 0.2057 0.3749 0.030 Uiso 1 1 calc R U
C14 C -0.13887(16) 0.62201(14) 0.34191(13) 0.0175(3) Uani 1 1 d . .
C18 C -0.14316(17) 0.72781(14) 0.33339(14) 0.0199(4) Uani 1 1 d . .
H18 H -0.0750 0.7645 0.3266 0.024 Uiso 1 1 calc R U
C16 C -0.35103(17) 0.72017(13) 0.34413(14) 0.0182(3) Uani 1 1 d . .
H16 H -0.4229 0.7539 0.3462 0.022 Uiso 1 1 calc R U
C17 C -0.25081(17) 0.77743(14) 0.33518(14) 0.0205(4) Uani 1 1 d . .
H17 H -0.2560 0.8482 0.3305 0.025 Uiso 1 1 calc R U
C11 C 0.09611(17) 0.32740(14) 0.36985(15) 0.0233(4) Uani 1 1 d . .
H11 H 0.0281 0.2915 0.3782 0.028 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'
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
O1 Cd1 O2 126.56(5) . 3_666
O1 Cd1 O4 140.89(5) . 4_565
O2 Cd1 O4 92.52(6) 3_666 4_565
O1 Cd1 N1 91.24(6) . .
O2 Cd1 N1 92.63(5) 3_666 .
O4 Cd1 N1 84.79(6) 4_565 .
O1 Cd1 N4 85.83(5) . 1_655
O2 Cd1 N4 84.66(5) 3_666 1_655
O4 Cd1 N4 101.01(6) 4_565 1_655
N1 Cd1 N4 173.68(5) . 1_655
O1 Cd1 O3 86.46(5) . 4_565
O2 Cd1 O3 146.94(5) 3_666 4_565
O4 Cd1 O3 54.57(5) 4_565 4_565
N1 Cd1 O3 87.83(5) . 4_565
N4 Cd1 O3 97.56(5) 1_655 4_565
O1 Cd1 C8 113.49(6) . 4_565
O2 Cd1 C8 119.93(6) 3_666 4_565
O4 Cd1 C8 27.41(5) 4_565 4_565
N1 Cd1 C8 84.13(6) . 4_565
N4 Cd1 C8 102.16(6) 1_655 4_565
O3 Cd1 C8 27.26(5) 4_565 4_565
C8 O3 Cd1 88.46(10) . 4_666
C1 O2 Cd1 117.02(11) . 3_666
C1 O1 Cd1 149.70(12) . .
C8 O4 Cd1 95.15(11) . 4_666
C13 N1 C9 118.62(16) . .
C13 N1 Cd1 120.57(11) . .
C9 N1 Cd1 120.82(12) . .
C15 N4 C16 118.53(15) . .
C15 N4 Cd1 120.49(11) . 1_455
C16 N4 Cd1 120.59(12) . 1_455
N2 N3 C14 113.79(15) . .
N3 N2 C12 113.97(15) . .
O2 C1 O1 124.36(16) . .
O2 C1 C2 118.43(15) . .
O1 C1 C2 117.15(15) . .
N1 C9 C10 122.81(18) . .
N1 C9 H9 118.6 . .
C10 C9 H9 118.6 . .
C1 C2 C7 114.41(14) . .
C1 C2 C3 109.01(13) . .
C7 C2 C3 109.43(13) . .
C1 C2 H2 107.9 . .
C7 C2 H2 107.9 . .
C3 C2 H2 107.9 . .
O3 C8 O4 121.38(16) . .
O3 C8 C5 121.82(15) . .
O4 C8 C5 116.79(15) . .
O3 C8 Cd1 64.29(9) . 4_666
O4 C8 Cd1 57.44(9) . 4_666
C5 C8 Cd1 172.17(12) . 4_666
C7 C6 C5 112.04(14) . .
C7 C6 H6A 109.2 . .
C5 C6 H6A 109.2 . .
C7 C6 H6B 109.2 . .
C5 C6 H6B 109.2 . .
H6A C6 H6B 107.9 . .
C2 C7 C6 110.41(14) . .
C2 C7 H7A 109.6 . .
C6 C7 H7A 109.6 . .
C2 C7 H7B 109.6 . .
C6 C7 H7B 109.6 . .
H7A C7 H7B 108.1 . .
C4 C5 C8 113.66(14) . .
C4 C5 C6 110.94(14) . .
C8 C5 C6 110.95(14) . .
C4 C5 H5 107.0 . .
C8 C5 H5 107.0 . .
C6 C5 H5 107.0 . .
C4 C3 C2 111.43(14) . .
C4 C3 H3A 109.3 . .
C2 C3 H3A 109.3 . .
C4 C3 H3B 109.3 . .
C2 C3 H3B 109.3 . .
H3A C3 H3B 108.0 . .
C11 C12 C13 118.55(17) . .
C11 C12 N2 116.58(16) . .
C13 C12 N2 124.85(16) . .
N1 C13 C12 122.23(16) . .
N1 C13 H13 118.9 . .
C12 C13 H13 118.9 . .
C3 C4 C5 112.91(13) . .
C3 C4 H4A 109.0 . .
C5 C4 H4A 109.0 . .
C3 C4 H4B 109.0 . .
C5 C4 H4B 109.0 . .
H4A C4 H4B 107.8 . .
N4 C15 C14 122.19(16) . .
N4 C15 H15 118.9 . .
C14 C15 H15 118.9 . .
C11 C10 C9 118.45(17) . .
C11 C10 H10 120.8 . .
C9 C10 H10 120.8 . .
C18 C14 C15 119.15(17) . .
C18 C14 N3 116.65(16) . .
C15 C14 N3 124.18(17) . .
C17 C18 C14 118.61(16) . .
C17 C18 H18 120.7 . .
C14 C18 H18 120.7 . .
N4 C16 C17 122.42(17) . .
N4 C16 H16 118.8 . .
C17 C16 H16 118.8 . .
C18 C17 C16 119.07(17) . .
C18 C17 H17 120.5 . .
C16 C17 H17 120.5 . .
C10 C11 C12 119.31(17) . .
C10 C11 H11 120.3 . .
C12 C11 H11 120.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1 2.2664(15) .
Cd1 O2 2.2685(14) 3_666
Cd1 O4 2.3060(15) 4_565
Cd1 N1 2.3143(16) .
Cd1 N4 2.3193(15) 1_655
Cd1 O3 2.4560(14) 4_565
Cd1 C8 2.7250(19) 4_565
O3 C8 1.249(2) .
O3 Cd1 2.4560(14) 4_666
O2 C1 1.256(2) .
O2 Cd1 2.2685(14) 3_666
O1 C1 1.256(2) .
O4 C8 1.260(2) .
O4 Cd1 2.3060(15) 4_666
N1 C13 1.332(2) .
N1 C9 1.343(2) .
N4 C15 1.332(2) .
N4 C16 1.351(2) .
N4 Cd1 2.3192(15) 1_455
N3 N2 1.241(2) .
N3 C14 1.432(2) .
N2 C12 1.426(2) .
C1 C2 1.523(2) .
C9 C10 1.381(3) .
C9 H9 0.9300 .
C2 C7 1.529(2) .
C2 C3 1.541(2) .
C2 H2 0.9800 .
C8 C5 1.532(2) .
C8 Cd1 2.7250(19) 4_666
C6 C7 1.534(2) .
C6 C5 1.538(2) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C5 C4 1.531(2) .
C5 H5 0.9800 .
C3 C4 1.531(2) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C12 C11 1.389(3) .
C12 C13 1.391(2) .
C13 H13 0.9300 .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C15 C14 1.396(2) .
C15 H15 0.9300 .
C10 C11 1.380(3) .
C10 H10 0.9300 .
C14 C18 1.390(3) .
C18 C17 1.382(3) .
C18 H18 0.9300 .
C16 C17 1.387(2) .
C16 H16 0.9300 .
C17 H17 0.9300 .
C11 H11 0.9300 .
