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#$Date: 2020-09-23 02:45:37 +0300 (Wed, 23 Sep 2020) $
#$Revision: 256631 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/80/4518078.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_4518078
loop_
_publ_author_name
'Roy, Krittish'
'Jana, Srikanta'
'Ghosh, Sujoy Kumar'
'Mahanty, Biswajit'
'Mallick, Zinnia'
'Sarkar, Subrata'
'Sinha, Chittaranjan'
'Mandal, Dipankar'
_publ_section_title
;
 3D MOF Assisted Self-Polarized Ferroelectret: An Effective Auto-Powered
 Remote Healthcare Monitoring Approach.
;
_journal_name_full
'Langmuir : the ACS journal of surfaces and colloids'
_journal_paper_doi               10.1021/acs.langmuir.0c01749
_journal_year                    2020
_chemical_formula_sum            'C9 H11 Cd I2 N3 O'
_chemical_formula_weight         543.42
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 90.36(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.594(9)
_cell_length_b                   14.579(14)
_cell_length_c                   11.552(14)
_cell_measurement_reflns_used    3853
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.58
_cell_measurement_theta_min      2.37
_cell_volume                     1447(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0598
_diffrn_reflns_av_unetI/netI     0.0604
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5369
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         2.751
_exptl_absorpt_coefficient_mu    5.761
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.495
_exptl_crystal_description       Block
_exptl_crystal_F_000             992.0
_refine_diff_density_max         2.307
_refine_diff_density_min         -2.311
_refine_diff_density_rms         0.555
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.585
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         1589
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.585
_refine_ls_R_factor_all          0.1245
_refine_ls_R_factor_gt           0.1167
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3312
_refine_ls_wR_factor_ref         0.3379
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1516
_reflns_number_total             1589
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            la0c01749_si_002.cif
_cod_data_source_block           SJCdISO_a
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4518078
_shelx_shelxl_version_number     2016/6
_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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.3468(2) 0.46831(10) 0.15581(15) 0.0455(7) Uani 1 1 d . . . . .
I1 I 0.0782(2) 0.49055(14) 0.29972(19) 0.0683(8) Uani 1 1 d . . . . .
O1 O 0.4495(18) 0.3561(8) 0.2786(15) 0.049(4) Uani 1 1 d . . . . .
C5 C 0.763(2) 0.3142(15) 0.487(3) 0.054(6) Uani 1 1 d . . . . .
H005 H 0.811031 0.371330 0.493396 0.065 Uiso 1 1 calc R U . . .
C4 C 0.816(3) 0.2431(11) 0.550(2) 0.049(5) Uani 1 1 d . . . . .
H006 H 0.896864 0.253913 0.601401 0.058 Uiso 1 1 calc R U . . .
C8 C 0.638(3) 0.1463(14) 0.473(3) 0.057(6) Uani 1 1 d . . . . .
H007 H 0.596460 0.087690 0.466581 0.069 Uiso 1 1 calc R U . . .
N3 N 0.7600(18) 0.1578(13) 0.5430(17) 0.045(4) Uani 1 1 d . . . . .
C7 C 0.571(2) 0.2152(16) 0.411(2) 0.053(6) Uani 1 1 d . . . . .
H009 H 0.481335 0.203412 0.368733 0.063 Uiso 1 1 calc R U . . .
N2 N 0.618(3) 0.4614(12) 0.354(2) 0.062(6) Uani 1 1 d . . . . .
H2 H 0.700310 0.471891 0.394673 0.074 Uiso 1 1 calc R U . . .
C6 C 0.6337(19) 0.3013(13) 0.4107(18) 0.036(4) Uani 1 1 d . . . . .
C9 C 0.563(2) 0.3755(15) 0.3446(19) 0.043(4) Uani 1 1 d . . . . .
N1 N 0.546(2) 0.5317(11) 0.298(2) 0.048(4) Uani 1 1 d . . . . .
C12 C 0.502(4) 0.6892(16) 0.256(2) 0.063(7) Uani 1 1 d . . . . .
H2A H 0.495005 0.672536 0.175465 0.095 Uiso 1 1 calc R U . . .
H2B H 0.554826 0.747056 0.262869 0.095 Uiso 1 1 calc R U . . .
H2C H 0.399594 0.694247 0.287388 0.095 Uiso 1 1 calc R U . . .
C10 C 0.591(3) 0.6178(14) 0.3198(19) 0.053(6) Uani 1 1 d . . . . .
C11 C 0.719(3) 0.6378(19) 0.407(3) 0.067(7) Uani 1 1 d . . . . .
H3A H 0.714930 0.593474 0.468289 0.100 Uiso 1 1 calc R U . . .
H3B H 0.704578 0.698154 0.438192 0.100 Uiso 1 1 calc R U . . .
H3C H 0.818002 0.634331 0.369386 0.100 Uiso 1 1 calc R U . . .
I2 I 0.31347(18) 0.59411(9) -0.02759(15) 0.0534(7) Uani 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'
I I -0.4742 1.8119 '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
_geom_angle_publ_flag
O1 Cd1 N3 84.7(6) . 4_565 ?
O1 Cd1 N1 67.2(5) . . ?
N3 Cd1 N1 147.8(6) 4_565 . ?
O1 Cd1 I2 161.8(5) . . ?
N3 Cd1 I2 93.5(5) 4_565 . ?
N1 Cd1 I2 108.3(4) . . ?
O1 Cd1 I1 91.7(5) . . ?
N3 Cd1 I1 98.9(4) 4_565 . ?
N1 Cd1 I1 97.2(5) . . ?
I2 Cd1 I1 106.49(10) . . ?
C9 O1 Cd1 119.7(12) . . ?
C4 C5 C6 119.2(19) . . ?
C4 C5 H005 120.4 . . ?
C6 C5 H005 120.4 . . ?
N3 C4 C5 125(2) . . ?
N3 C4 H006 117.5 . . ?
C5 C4 H006 117.5 . . ?
N3 C8 C7 124(2) . . ?
N3 C8 H007 118.1 . . ?
C7 C8 H007 118.1 . . ?
C8 N3 C4 116(2) . . ?
C8 N3 Cd1 118.6(15) . 4_666 ?
C4 N3 Cd1 125.4(14) . 4_666 ?
C8 C7 C6 121.2(17) . . ?
C8 C7 H009 119.4 . . ?
C6 C7 H009 119.4 . . ?
C9 N2 N1 120(2) . . ?
C9 N2 H2 119.9 . . ?
N1 N2 H2 119.9 . . ?
C7 C6 C5 114.9(18) . . ?
C7 C6 C9 121.5(17) . . ?
C5 C6 C9 123.3(18) . . ?
O1 C9 N2 122(2) . . ?
O1 C9 C6 118.0(18) . . ?
N2 C9 C6 120(2) . . ?
C10 N1 N2 119(2) . . ?
C10 N1 Cd1 131.2(18) . . ?
N2 N1 Cd1 109.7(14) . . ?
C10 C12 H2A 109.5 . . ?
C10 C12 H2B 109.5 . . ?
H2A C12 H2B 109.5 . . ?
C10 C12 H2C 109.5 . . ?
H2A C12 H2C 109.5 . . ?
H2B C12 H2C 109.5 . . ?
N1 C10 C12 115(3) . . ?
N1 C10 C11 121(2) . . ?
C12 C10 C11 124(2) . . ?
C10 C11 H3A 109.5 . . ?
C10 C11 H3B 109.5 . . ?
H3A C11 H3B 109.5 . . ?
C10 C11 H3C 109.5 . . ?
H3A C11 H3C 109.5 . . ?
H3B C11 H3C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O1 2.335(13) . ?
Cd1 N3 2.37(2) 4_565 ?
Cd1 N1 2.54(2) . ?
Cd1 I2 2.815(3) . ?
Cd1 I1 2.871(4) . ?
O1 C9 1.26(3) . ?
C5 C4 1.34(3) . ?
C5 C6 1.43(3) . ?
C5 H005 0.9300 . ?
C4 N3 1.33(3) . ?
C4 H006 0.9300 . ?
C8 N3 1.33(3) . ?
C8 C7 1.36(3) . ?
C8 H007 0.9300 . ?
C7 C6 1.37(3) . ?
C7 H009 0.9300 . ?
N2 C9 1.35(3) . ?
N2 N1 1.36(3) . ?
N2 H2 0.8600 . ?
C6 C9 1.46(3) . ?
N1 C10 1.34(3) . ?
C12 C10 1.49(4) . ?
C12 H2A 0.9600 . ?
C12 H2B 0.9600 . ?
C12 H2C 0.9600 . ?
C10 C11 1.51(4) . ?
C11 H3A 0.9600 . ?
C11 H3B 0.9600 . ?
C11 H3C 0.9600 . ?
