#------------------------------------------------------------------------------
#$Date: 2016-08-07 11:09:51 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185172 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/32/7223247.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_7223247
loop_
_publ_author_name
'Bhattacharya, Biswajit'
'Halder, Arijit'
'Maity, Dilip Kumar'
'Ghoshal, Debajyoti'
_publ_section_title
;
 Dynamic metal--organic frameworks: syntheses, characterizations, sorption
 studies and their hydrolytic inter-conversion
;
_journal_issue                   22
_journal_name_full               CrystEngComm
_journal_page_first              4074
_journal_paper_doi               10.1039/C5CE01952D
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C13 H10 Cd N2 O6'
_chemical_formula_weight         402.63
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_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
_audit_update_record
;
2015-11-01 deposited with the CCDC.
2015-11-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.556(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.4577(11)
_cell_length_b                   11.3406(5)
_cell_length_c                   12.0773(5)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.0
_cell_volume                     2819.6(2)
_computing_cell_refinement       'SMART APEX II'
_computing_data_collection       'SMART APEX II (Bruker,2010)'
_computing_data_reduction        'SAINT (Bruker,2000)'
_computing_molecular_graphics    'Ortep-3v2 for windows (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_sigmaI/netI    0.0197
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            23677
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.98
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.580
_exptl_absorpt_correction_T_max  0.9731
_exptl_absorpt_correction_T_min  0.8573
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
'XPREP' - A PROGRAM DATA PREPARATION & RECIPROCAL 
SPACE EXPLORATION,
Bruker Analytical X-ray Systems, 1997
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.897
_exptl_crystal_description       Block
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.861
_refine_diff_density_min         -0.568
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         3250
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0242
_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)+(0.0284P)²+7.3206P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0613
_refine_ls_wR_factor_ref         0.0627
_reflns_number_gt                2999
_reflns_number_total             3250
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c5ce01952d2.cif
_cod_data_source_block           DG2
_cod_depositor_comments
'Adding full bibliography for 7223246--7223247.cif.'
_cod_database_code               7223247
_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+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_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 0.21308(11) 0.2170(2) 0.65389(19) 0.0196(4) Uani 1 1 d . . . . .
C2 C 0.20904(11) 0.18281(19) 0.77136(19) 0.0183(4) Uani 1 1 d . . . . .
C3 C 0.24512(12) 0.0870(2) 0.8357(2) 0.0215(5) Uani 1 1 d . . . . .
H3 H 0.2704 0.0458 0.8037 0.026 Uiso 1 1 calc R U . . .
C4 C 0.20668(12) 0.1094(2) 0.9846(2) 0.0241(5) Uani 1 1 d . . . . .
H4 H 0.2053 0.0840 1.0567 0.029 Uiso 1 1 calc R U . . .
C5 C 0.16908(12) 0.2049(2) 0.9261(2) 0.0233(5) Uani 1 1 d . . . . .
H5 H 0.1429 0.2424 0.9584 0.028 Uiso 1 1 calc R U . . .
C6 C 0.17079(11) 0.24443(19) 0.81833(19) 0.0183(4) Uani 1 1 d . . . . .
C7 C 0.13040(12) 0.3511(2) 0.75689(19) 0.0213(5) Uani 1 1 d . . . . .
C8 C 0.38154(17) 0.3408(3) 0.6802(3) 0.0470(8) Uani 1 1 d . . . . .
H8 H 0.3581 0.3664 0.6015 0.056 Uiso 1 1 calc R U . . .
C9 C 0.4176(3) 0.4217(3) 0.7648(3) 0.0873(19) Uani 1 1 d . . . . .
H9 H 0.4178 0.5005 0.7436 0.105 Uiso 1 1 calc R U . . .
C10 C 0.4536(3) 0.3851(4) 0.8821(3) 0.099(2) Uani 1 1 d . . . . .
C11 C 0.44921(19) 0.2688(3) 0.9088(3) 0.0556(10) Uani 1 1 d . . . . .
H11 H 0.4714 0.2412 0.9871 0.067 Uiso 1 1 calc R U . . .
C12 C 0.41191(15) 0.1937(2) 0.8194(2) 0.0371(6) Uani 1 1 d . . . . .
H12 H 0.4097 0.1151 0.8391 0.045 Uiso 1 1 calc R U . . .
C13 C 0.5158(3) 0.4560(6) 0.9723(6) 0.048(2) Uiso 0.580(15) 1 d . . P A 1
C13A C 0.4637(4) 0.4899(8) 0.9810(7) 0.040(3) Uiso 0.420(15) 1 d . . P A 2
N1 N 0.24524(10) 0.05153(18) 0.94136(17) 0.0226(4) Uani 1 1 d . . . . .
N2 N 0.37852(10) 0.22740(18) 0.70542(18) 0.0267(4) Uani 1 1 d . . . . .
O1 O 0.22977(9) 0.13915(17) 0.59937(15) 0.0296(4) Uani 1 1 d . . . . .
O2 O 0.19818(11) 0.32015(17) 0.61969(17) 0.0370(5) Uani 1 1 d . . . . .
O1W O 0.40672(11) 0.0295(2) 0.5207(2) 0.0421(5) Uani 1 1 d . . . . .
O3 O 0.15313(10) 0.44999(16) 0.79510(16) 0.0347(4) Uani 1 1 d . . . . .
O2W O 0.5000 -0.0123(3) 0.7500 0.0406(7) Uani 1 2 d S T P . .
O4 O 0.07585(9) 0.33164(18) 0.67447(18) 0.0377(5) Uani 1 1 d . . . . .
O3W O 0.0000 0.1710(4) 0.7500 0.0738(12) Uani 1 2 d S T P . .
Cd1 Cd 0.31681(2) 0.09418(2) 0.55701(2) 0.01922(7) Uani 1 1 d . . . . .
H1WA H 0.417(2) 0.078(3) 0.477(4) 0.058(12) Uiso 1 1 d . . . . .
H1WB H 0.4396(19) 0.023(4) 0.584(4) 0.056(11) Uiso 1 1 d . . . . .
H2WA H 0.481(2) -0.064(3) 0.778(4) 0.058(12) 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
O2 C1 O1 126.2(2) . .
O2 C1 C2 116.5(2) . .
O1 C1 C2 117.4(2) . .
C3 C2 C6 118.7(2) . .
C3 C2 C1 119.1(2) . .
C6 C2 C1 122.23(19) . .
N1 C3 C2 123.2(2) . .
N1 C4 C5 122.7(2) . .
C4 C5 C6 119.4(2) . .
C5 C6 C2 118.1(2) . .
C5 C6 C7 118.7(2) . .
C2 C6 C7 123.17(19) . .
O3 C7 O4 125.6(2) . .
O3 C7 C6 117.5(2) . .
O4 C7 C6 116.9(2) . .
N2 C8 C9 123.0(3) . .
C8 C9 C10 119.5(3) . .
C11 C10 C9 117.5(3) . .
C11 C10 C13 116.6(4) . .
C9 C10 C13 122.7(4) . .
C11 C10 C13A 122.0(4) . .
C9 C10 C13A 112.6(5) . .
C12 C11 C10 119.5(3) . .
N2 C12 C11 123.4(3) . .
C13 C13 C10 101.2(6) 5_667 .
C13A C13A C10 98.5(7) 5_667 .
C3 N1 C4 117.8(2) . .
C3 N1 Cd1 121.45(16) . 6_556
C4 N1 Cd1 120.50(15) . 6_556
C8 N2 C12 117.0(2) . .
C8 N2 Cd1 121.32(17) . .
C12 N2 Cd1 121.65(17) . .
C1 O1 Cd1 138.38(17) . .
C1 O2 Cd1 129.97(16) . 7_556
C7 O3 Cd1 150.97(17) . 4_556
O2 Cd1 O1 107.57(7) 7_556 .
O2 Cd1 O3 157.87(7) 7_556 4_546
O1 Cd1 O3 89.80(7) . 4_546
O2 Cd1 N2 105.53(8) 7_556 .
O1 Cd1 N2 88.96(7) . .
O3 Cd1 N2 87.94(7) 4_546 .
O2 Cd1 N1 86.09(7) 7_556 6
O1 Cd1 N1 81.09(7) . 6
O3 Cd1 N1 83.14(7) 4_546 6
N2 Cd1 N1 166.63(7) . 6
O2 Cd1 O1W 76.77(8) 7_556 .
O1 Cd1 O1W 174.49(8) . .
O3 Cd1 O1W 85.19(8) 4_546 .
N2 Cd1 O1W 93.14(8) . .
N1 Cd1 O1W 96.00(8) 6 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.241(3) .
C1 O1 1.245(3) .
C1 C2 1.508(3) .
C2 C3 1.392(3) .
C2 C6 1.392(3) .
C3 N1 1.336(3) .
C4 N1 1.347(3) .
C4 C5 1.381(3) .
C5 C6 1.391(3) .
C6 C7 1.516(3) .
C7 O3 1.242(3) .
C7 O4 1.251(3) .
C8 N2 1.330(4) .
C8 C9 1.371(4) .
C9 C10 1.385(5) .
C10 C11 1.371(5) .
C10 C13 1.602(9) .
C10 C13A 1.635(10) .
C11 C12 1.367(4) .
C12 N2 1.333(3) .
C13 C13 1.526(13) 5_667
C13A C13A 1.526(16) 5_667
N1 Cd1 2.3389(19) 6_556
N2 Cd1 2.3303(19) .
O1 Cd1 2.2677(18) .
O2 Cd1 2.2444(17) 7_556
O1W Cd1 2.349(2) .
O3 Cd1 2.3143(18) 4_556
Cd1 O2 2.2444(17) 7_556
Cd1 O3 2.3143(18) 4_546
Cd1 N1 2.3389(19) 6
