#------------------------------------------------------------------------------
#$Date: 2022-04-14 01:39:54 +0300 (Thu, 14 Apr 2022) $
#$Revision: 274514 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/47/7244776.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_7244776
loop_
_publ_author_name
'Mitoraj, Mariusz Paweł'
'Mahmoudi, Ghodrat'
'Akbari Afkhami, Farhad'
'Khandar, AliAkbar'
'White, Jonathan'
'Maniukiewicz, Waldemar'
'Babashkina, Maria G.'
'Sagan, Filip'
'Safin, Damir'
_publ_section_title
;
 Coordination polymers fabricated from Cd(NO3)2 and N,N',O-pincer type
 isonicotinoylhydrazone based polytopyc ligands -- an insight from
 experimental and theoretical investigations
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00294A
_journal_year                    2022
_chemical_formula_sum            'C13 H11 Cd N5 O4'
_chemical_formula_weight         413.67
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2021-09-04 deposited with the CCDC.	2022-04-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.0000(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.4146(3)
_cell_length_b                   8.9125(3)
_cell_length_c                   16.3565(5)
_cell_measurement_reflns_used    9920
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.38
_cell_measurement_theta_min      2.62
_cell_volume                     1479.30(8)
_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-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_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  0.0392
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            48666
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.423
_diffrn_reflns_theta_min         2.123
_exptl_absorpt_coefficient_mu    1.505
_exptl_absorpt_correction_T_max  0.7468
_exptl_absorpt_correction_T_min  0.6207
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker AXScale'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.857
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Blocky
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.093
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         6208
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0213
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0248P)²+0.5521P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0490
_refine_ls_wR_factor_ref         0.0522
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5381
_reflns_number_total             6208
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce00294a2.cif
_cod_data_source_block           s1
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7244776
_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. 
;
_shelx_estimated_absorpt_t_min   0.806
_shelx_estimated_absorpt_t_max   0.929
_shelxl_version_number           2013-4
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
Cd Cd 0.98219(2) 0.80144(2) 0.02194(2) 0.01319(3) Uani 1 1 d . . . . .
O1 O 1.09417(9) 1.02727(11) 0.08539(5) 0.01521(16) Uani 1 1 d . . . . .
O2 O 1.16460(10) 0.76338(13) -0.04857(6) 0.02185(19) Uani 1 1 d . . . . .
O3 O 0.99847(11) 0.61377(16) -0.07836(8) 0.0353(3) Uani 1 1 d . . . . .
O4 O 1.16763(13) 0.57684(18) -0.13364(9) 0.0420(3) Uani 1 1 d . . . . .
N1 N 1.36280(11) 1.20618(12) 0.36347(7) 0.01582(18) Uani 1 1 d . . . . .
N2 N 0.95887(10) 0.99693(14) 0.18087(6) 0.01725(19) Uani 1 1 d . . . . .
N3 N 0.88111(10) 0.91455(13) 0.11705(6) 0.01624(19) Uani 1 1 d . . . . .
N4 N 0.75777(11) 0.72961(13) -0.00171(7) 0.0177(2) Uani 1 1 d . . . . .
N5 N 1.11162(12) 0.64972(16) -0.08802(8) 0.0239(2) Uani 1 1 d . . . . .
C1 C 1.23413(13) 1.22585(16) 0.36154(8) 0.0184(2) Uani 1 1 d . . . . .
H1A H 1.2105 1.2749 0.4076 0.022 Uiso 1 1 calc R U . . .
C2 C 1.13443(13) 1.17811(15) 0.29574(8) 0.0176(2) Uani 1 1 d . . . . .
H2A H 1.0446 1.1927 0.2972 0.021 Uiso 1 1 calc R U . . .
C3 C 1.16839(12) 1.10814(14) 0.22726(7) 0.0150(2) Uani 1 1 d . . . . .
C4 C 1.30152(12) 1.09482(16) 0.22702(8) 0.0176(2) Uani 1 1 d . . . . .
H4A H 1.3280 1.0533 0.1799 0.021 Uiso 1 1 calc R U . . .
C5 C 1.39500(12) 1.14284(16) 0.29643(8) 0.0177(2) Uani 1 1 d . . . . .
H5A H 1.4856 1.1304 0.2965 0.021 Uiso 1 1 calc R U . . .
C6 C 1.06678(12) 1.04153(14) 0.15825(7) 0.0147(2) Uani 1 1 d . . . . .
C7 C 0.75760(13) 0.89872(17) 0.11445(8) 0.0195(2) Uani 1 1 d . . . . .
C8 C 0.68538(13) 0.80241(16) 0.04486(8) 0.0186(2) Uani 1 1 d . . . . .
C9 C 0.69624(14) 0.64740(17) -0.06702(9) 0.0217(2) Uani 1 1 d . . . . .
H9A H 0.7480 0.5971 -0.0995 0.026 Uiso 1 1 calc R U . . .
C10 C 0.55990(14) 0.63185(18) -0.08987(10) 0.0260(3) Uani 1 1 d . . . . .
H10A H 0.5193 0.5735 -0.1373 0.031 Uiso 1 1 calc R U . . .
C11 C 0.48504(15) 0.7037(2) -0.04162(11) 0.0292(3) Uani 1 1 d . . . . .
H11A H 0.3918 0.6942 -0.0548 0.035 Uiso 1 1 calc R U . . .
C12 C 0.54856(14) 0.79018(19) 0.02656(10) 0.0269(3) Uani 1 1 d . . . . .
H12A H 0.4988 0.8404 0.0603 0.032 Uiso 1 1 calc R U . . .
C13 C 0.68783(15) 0.9733(2) 0.17407(10) 0.0343(4) Uani 1 1 d . . . . .
H13A H 0.7515 1.0300 0.2160 0.051 Uiso 1 1 calc R U . . .
H13B H 0.6456 0.8970 0.2023 0.051 Uiso 1 1 calc R U . . .
H13C H 0.6207 1.0418 0.1430 0.051 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
_geom_angle_publ_flag
N3 Cd O1 95.28(4) . 3_775 ?
N3 Cd N1 87.45(4) . 2_745 ?
O1 Cd N1 154.03(4) 3_775 2_745 ?
N3 Cd N4 69.13(4) . . ?
O1 Cd N4 84.09(4) 3_775 . ?
N1 Cd N4 120.66(4) 2_745 . ?
N3 Cd O3 153.01(4) . . ?
O1 Cd O3 90.36(4) 3_775 . ?
N1 Cd O3 98.86(4) 2_745 . ?
N4 Cd O3 85.30(4) . . ?
N3 Cd O1 66.28(3) . . ?
O1 Cd O1 80.17(3) 3_775 . ?
N1 Cd O1 77.34(3) 2_745 . ?
N4 Cd O1 130.71(4) . . ?
O3 Cd O1 140.69(3) . . ?
N3 Cd O2 153.95(4) . . ?
O1 Cd O2 84.58(3) 3_775 . ?
N1 Cd O2 81.89(4) 2_745 . ?
N4 Cd O2 136.41(4) . . ?
O3 Cd O2 52.84(4) . . ?
O1 Cd O2 88.14(3) . . ?
C6 O1 Cd 121.48(8) . 3_775 ?
C6 O1 Cd 106.86(7) . . ?
Cd O1 Cd 99.83(3) 3_775 . ?
N5 O2 Cd 93.19(8) . . ?
N5 O3 Cd 96.95(9) . . ?
C5 N1 C1 117.82(11) . . ?
C5 N1 Cd 123.58(9) . 2_755 ?
C1 N1 Cd 118.40(8) . 2_755 ?
C6 N2 N3 109.87(10) . . ?
C7 N3 N2 119.75(11) . . ?
C7 N3 Cd 122.48(9) . . ?
N2 N3 Cd 117.72(7) . . ?
C9 N4 C8 119.09(12) . . ?
C9 N4 Cd 123.88(9) . . ?
C8 N4 Cd 115.65(9) . . ?
O4 N5 O2 121.48(13) . . ?
O4 N5 O3 121.60(14) . . ?
O2 N5 O3 116.92(12) . . ?
N1 C1 C2 123.20(12) . . ?
C1 C2 C3 118.72(12) . . ?
C4 C3 C2 118.21(11) . . ?
C4 C3 C6 120.20(11) . . ?
C2 C3 C6 121.50(11) . . ?
C5 C4 C3 119.18(11) . . ?
N1 C5 C4 122.73(12) . . ?
O1 C6 N2 127.35(11) . . ?
O1 C6 C3 118.19(11) . . ?
N2 C6 C3 114.38(10) . . ?
N3 C7 C8 114.75(11) . . ?
N3 C7 C13 123.97(13) . . ?
C8 C7 C13 121.25(12) . . ?
N4 C8 C12 120.97(13) . . ?
N4 C8 C7 117.25(11) . . ?
C12 C8 C7 121.76(12) . . ?
N4 C9 C10 123.16(13) . . ?
C11 C10 C9 118.18(14) . . ?
C10 C11 C12 119.01(14) . . ?
C8 C12 C11 119.58(14) . . ?
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
Cd N3 2.2982(11) . ?
Cd O1 2.3274(9) 3_775 ?
Cd N1 2.3407(11) 2_745 ?
Cd N4 2.3697(11) . ?
Cd O3 2.3754(12) . ?
Cd O1 2.4380(9) . ?
Cd O2 2.4575(10) . ?
O1 C6 1.2925(14) . ?
O1 Cd 2.3274(9) 3_775 ?
O2 N5 1.2597(17) . ?
O3 N5 1.2649(16) . ?
O4 N5 1.2309(16) . ?
N1 C5 1.3413(16) . ?
N1 C1 1.3447(17) . ?
N1 Cd 2.3407(11) 2_755 ?
N2 C6 1.3209(16) . ?
N2 N3 1.3799(15) . ?
N3 C7 1.2851(16) . ?
N4 C9 1.3344(18) . ?
N4 C8 1.3521(17) . ?
C1 C2 1.3837(18) . ?
C2 C3 1.3952(17) . ?
C3 C4 1.3925(17) . ?
C3 C6 1.4862(17) . ?
C4 C5 1.3866(18) . ?
C7 C8 1.4876(19) . ?
C7 C13 1.4965(19) . ?
C8 C12 1.3928(19) . ?
C9 C10 1.3915(19) . ?
C10 C11 1.385(2) . ?
C11 C12 1.394(2) . ?
