#------------------------------------------------------------------------------
#$Date: 2023-09-05 22:32:06 +0300 (Tue, 05 Sep 2023) $
#$Revision: 286080 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/69/7246976.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_7246976
loop_
_publ_author_name
'Andaloussi, Yassin H.'
'Bezrukov, Andrey A.'
'Sensharma, Debobroto'
'Zaworotko, Michael J.'
_publ_section_title
;
 Supramolecular isomerism and structural flexibility in coordination
 networks sustained by cadmium rod building blocks.
;
_journal_issue                   29
_journal_name_full               CrystEngComm
_journal_page_first              4175
_journal_page_last               4181
_journal_paper_doi               10.1039/d3ce00557g
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C20 H14 Cd N4 O8, 2(C3 H7 N O)'
_chemical_formula_sum            'C26 H28 Cd N6 O10'
_chemical_formula_weight         696.94
_chemical_name_common            Cd(PyImPr)2-hlz-alpha
_chemical_name_systematic
'Catena-[bis(β-(3,4-pyridinedicarboximido)propionato)-cadmium bis(dimethylformamide)]'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-12-15
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2023-02-24 deposited with the CCDC.	2023-07-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.0580(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.09680(10)
_cell_length_b                   18.2442(3)
_cell_length_c                   15.0256(3)
_cell_measurement_reflns_used    9867
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      70.05
_cell_measurement_theta_min      3.82
_cell_volume                     1389.38(5)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            13927
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.138
_diffrn_reflns_theta_min         4.848
_diffrn_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_voltage           0.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.900
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.4230
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1270 before and 0.0736 after correction.
The Ratio of minimum to maximum transmission is 0.5615.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_description       block
_exptl_crystal_F_000             708
_exptl_crystal_recrystallization_method
'Reactive crystallisation (Solvothermal)'
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.121
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.651
_refine_diff_density_min         -0.632
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       0.0013(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2625
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0310
_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)+(0.0324P)²+2.2166P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0790
_refine_ls_wR_factor_ref         0.0798
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2531
_reflns_number_total             2625
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce00557g2.cif
_cod_data_source_block           Cd(PyImPr)2-hlz-alpha
_cod_depositor_comments
'Adding full bibliography for 7246974--7246977.cif.'
_cod_database_code               7246976
_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.
;
_shelx_estimated_absorpt_t_max   0.545
_shelx_estimated_absorpt_t_min   0.196
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C8(H8A,H8B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C1(H1), C4(H4), C11(H11)
2.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C12(H12A,H12B,H12C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 1.0000 0.5000 1.0000 0.01236(13) Uani 1 2 d S . P . .
O4 O 0.3350(4) 0.48305(10) 0.91216(13) 0.0160(4) Uani 1 1 d . . . . .
O3 O 0.7159(3) 0.53022(10) 0.87845(12) 0.0171(4) Uani 1 1 d . . . . .
O1 O 0.6514(4) 0.75473(12) 0.71740(14) 0.0298(5) Uani 1 1 d . . . . .
O2 O -0.0175(4) 0.60004(11) 0.61211(15) 0.0307(5) Uani 1 1 d . . . . .
N1 N 0.0661(4) 0.87256(12) 0.52421(16) 0.0174(5) Uani 1 1 d . . . . .
O5 O 0.3430(5) 0.72913(13) 0.40067(16) 0.0374(6) Uani 1 1 d . . . . .
N2 N 0.3424(5) 0.66414(13) 0.67994(16) 0.0227(5) Uani 1 1 d . . . . .
C9 C 0.3237(5) 0.58821(14) 0.81550(18) 0.0164(5) Uani 1 1 d . . . . .
H9A H 0.1425 0.5713 0.7954 0.020 Uiso 1 1 calc R U . . .
H9B H 0.3103 0.6335 0.8511 0.020 Uiso 1 1 calc R U . . .
C10 C 0.4666(5) 0.52956(13) 0.87383(16) 0.0132(5) Uani 1 1 d . . . . .
C2 C 0.2599(5) 0.77628(15) 0.61215(18) 0.0192(5) Uani 1 1 d . . . . .
N3 N 0.1716(6) 0.61898(16) 0.3525(2) 0.0355(6) Uani 1 1 d . . . . .
C5 C -0.1388(5) 0.75266(16) 0.51777(19) 0.0223(6) Uani 1 1 d . . . . .
H5 H -0.2758 0.7210 0.4934 0.027 Uiso 1 1 calc R U . . .
C1 C 0.2620(5) 0.84777(15) 0.58352(19) 0.0205(6) Uani 1 1 d . . . . .
H1 H 0.4015 0.8796 0.6056 0.025 Uiso 1 1 calc R U . . .
C6 C 0.0591(5) 0.72921(15) 0.57985(19) 0.0198(6) Uani 1 1 d . . . . .
C4 C -0.1266(6) 0.82605(16) 0.49265(19) 0.0223(6) Uani 1 1 d . . . . .
H4 H -0.2630 0.8444 0.4506 0.027 Uiso 1 1 calc R U . . .
C3 C 0.4479(5) 0.73447(15) 0.67642(19) 0.0215(6) Uani 1 1 d . . . . .
C8 C 0.4665(6) 0.60497(16) 0.7348(2) 0.0254(6) Uani 1 1 d . . . . .
H8A H 0.6510 0.6188 0.7551 0.030 Uiso 1 1 calc R U . . .
H8B H 0.4711 0.5602 0.6977 0.030 Uiso 1 1 calc R U . . .
C7 C 0.1099(6) 0.65583(15) 0.62306(19) 0.0222(6) Uani 1 1 d . . . . .
C11 C 0.1921(6) 0.69211(18) 0.3508(2) 0.0303(7) Uani 1 1 d . . . . .
H11 H 0.0790 0.7174 0.3068 0.036 Uiso 1 1 calc R U . . .
C13 C -0.0039(9) 0.5801(2) 0.2868(3) 0.0496(10) Uani 1 1 d . . . . .
H13A H -0.1125 0.6154 0.2501 0.074 Uiso 1 1 calc R U . . .
H13B H -0.1183 0.5475 0.3173 0.074 Uiso 1 1 calc R U . . .
H13C H 0.1002 0.5510 0.2484 0.074 Uiso 1 1 calc R U . . .
C12 C 0.3342(10) 0.5763(2) 0.4186(3) 0.0535(11) Uani 1 1 d . . . . .
H12A H 0.4674 0.5494 0.3892 0.080 Uiso 1 1 calc R U . . .
H12B H 0.2232 0.5416 0.4473 0.080 Uiso 1 1 calc R U . . .
H12C H 0.4219 0.6093 0.4639 0.080 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 0.0181 0.0091 '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 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
O4 Cd1 O4 180.0 1_655 3_667 ?
O4 Cd1 N1 96.80(7) 3_667 2_646 ?
O4 Cd1 N1 83.20(7) 3_667 4_676 ?
O4 Cd1 N1 83.20(7) 1_655 2_646 ?
O4 Cd1 N1 96.80(7) 1_655 4_676 ?
O3 Cd1 O4 88.84(7) . 3_667 ?
O3 Cd1 O4 91.15(6) 3_767 3_667 ?
O3 Cd1 O4 88.85(7) 3_767 1_655 ?
O3 Cd1 O4 91.16(6) . 1_655 ?
O3 Cd1 O3 180.0 . 3_767 ?
O3 Cd1 N1 92.66(7) . 2_646 ?
O3 Cd1 N1 87.34(7) . 4_676 ?
O3 Cd1 N1 92.65(7) 3_767 4_676 ?
O3 Cd1 N1 87.35(7) 3_767 2_646 ?
N1 Cd1 N1 180.0 4_676 2_646 ?
C10 O4 Cd1 129.76(17) . 1_455 ?
C10 O3 Cd1 126.31(16) . . ?
C1 N1 Cd1 121.00(18) . 2_656 ?
C1 N1 C4 119.0(2) . . ?
C4 N1 Cd1 118.52(18) . 2_656 ?
C3 N2 C8 123.7(2) . . ?
C7 N2 C3 112.5(2) . . ?
C7 N2 C8 123.7(2) . . ?
H9A C9 H9B 108.0 . . ?
C10 C9 H9A 109.4 . . ?
C10 C9 H9B 109.4 . . ?
C8 C9 H9A 109.4 . . ?
C8 C9 H9B 109.4 . . ?
C8 C9 C10 111.3(2) . . ?
O4 C10 O3 124.2(2) . . ?
O4 C10 C9 119.5(2) . . ?
O3 C10 C9 116.3(2) . . ?
C1 C2 C6 120.6(2) . . ?
C1 C2 C3 131.4(3) . . ?
C6 C2 C3 108.0(2) . . ?
C11 N3 C13 121.3(3) . . ?
C11 N3 C12 120.5(3) . . ?
C13 N3 C12 118.1(3) . . ?
C6 C5 H5 122.1 . . ?
C6 C5 C4 115.7(2) . . ?
C4 C5 H5 122.1 . . ?
N1 C1 C2 119.8(2) . . ?
N1 C1 H1 120.1 . . ?
C2 C1 H1 120.1 . . ?
C2 C6 C7 108.3(2) . . ?
C5 C6 C2 120.7(3) . . ?
C5 C6 C7 131.0(3) . . ?
N1 C4 C5 124.2(3) . . ?
N1 C4 H4 117.9 . . ?
C5 C4 H4 117.9 . . ?
O1 C3 N2 125.2(3) . . ?
O1 C3 C2 129.1(3) . . ?
N2 C3 C2 105.7(2) . . ?
N2 C8 C9 112.7(2) . . ?
N2 C8 H8A 109.1 . . ?
N2 C8 H8B 109.1 . . ?
C9 C8 H8A 109.1 . . ?
C9 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
O2 C7 N2 125.8(3) . . ?
O2 C7 C6 128.9(3) . . ?
N2 C7 C6 105.4(2) . . ?
O5 C11 N3 125.8(3) . . ?
O5 C11 H11 117.1 . . ?
N3 C11 H11 117.1 . . ?
N3 C13 H13A 109.5 . . ?
N3 C13 H13B 109.5 . . ?
N3 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N3 C12 H12A 109.5 . . ?
N3 C12 H12B 109.5 . . ?
N3 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 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 O4 2.2866(19) 3_667 ?
Cd1 O4 2.2866(19) 1_655 ?
Cd1 O3 2.2755(17) . ?
Cd1 O3 2.2755(17) 3_767 ?
Cd1 N1 2.372(2) 4_676 ?
Cd1 N1 2.372(2) 2_646 ?
O4 Cd1 2.2866(19) 1_455 ?
O4 C10 1.258(3) . ?
O3 C10 1.265(3) . ?
O1 C3 1.207(3) . ?
O2 C7 1.209(4) . ?
N1 Cd1 2.372(2) 2_656 ?
N1 C1 1.345(4) . ?
N1 C4 1.346(4) . ?
O5 C11 1.220(4) . ?
N2 C3 1.394(4) . ?
N2 C8 1.461(3) . ?
N2 C7 1.394(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.519(3) . ?
C9 C8 1.510(4) . ?
C2 C1 1.374(4) . ?
C2 C6 1.384(4) . ?
C2 C3 1.496(4) . ?
N3 C11 1.339(4) . ?
N3 C13 1.447(5) . ?
N3 C12 1.450(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.368(4) . ?
C5 C4 1.394(4) . ?
C1 H1 0.9500 . ?
C6 C7 1.498(4) . ?
C4 H4 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C11 H11 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 O4 C10 O3 130.7(2) 1_455 . . . ?
Cd1 O4 C10 C9 -51.2(3) 1_455 . . . ?
Cd1 O3 C10 O4 -36.1(3) . . . . ?
Cd1 O3 C10 C9 145.73(18) . . . . ?
Cd1 N1 C1 C2 164.6(2) 2_656 . . . ?
Cd1 N1 C4 C5 -165.9(2) 2_656 . . . ?
C10 C9 C8 N2 -176.7(2) . . . . ?
C2 C6 C7 O2 -179.2(3) . . . . ?
C2 C6 C7 N2 0.3(3) . . . . ?
C5 C6 C7 O2 -0.2(5) . . . . ?
C5 C6 C7 N2 179.2(3) . . . . ?
C1 N1 C4 C5 0.3(4) . . . . ?
C1 C2 C6 C5 1.0(4) . . . . ?
C1 C2 C6 C7 -179.9(3) . . . . ?
C1 C2 C3 O1 -1.4(5) . . . . ?
C1 C2 C3 N2 179.3(3) . . . . ?
C6 C2 C1 N1 0.6(4) . . . . ?
C6 C2 C3 O1 178.1(3) . . . . ?
C6 C2 C3 N2 -1.3(3) . . . . ?
C6 C5 C4 N1 1.3(4) . . . . ?
C4 N1 C1 C2 -1.2(4) . . . . ?
C4 C5 C6 C2 -1.9(4) . . . . ?
C4 C5 C6 C7 179.3(3) . . . . ?
C3 N2 C8 C9 106.9(3) . . . . ?
C3 N2 C7 O2 178.3(3) . . . . ?
C3 N2 C7 C6 -1.1(3) . . . . ?
C3 C2 C1 N1 180.0(3) . . . . ?
C3 C2 C6 C5 -178.5(3) . . . . ?
C3 C2 C6 C7 0.6(3) . . . . ?
C8 N2 C3 O1 0.1(5) . . . . ?
C8 N2 C3 C2 179.5(3) . . . . ?
C8 N2 C7 O2 0.4(5) . . . . ?
C8 N2 C7 C6 -179.1(2) . . . . ?
C8 C9 C10 O4 -143.4(2) . . . . ?
C8 C9 C10 O3 34.9(3) . . . . ?
C7 N2 C3 O1 -177.9(3) . . . . ?
C7 N2 C3 C2 1.5(3) . . . . ?
C7 N2 C8 C9 -75.3(4) . . . . ?
C13 N3 C11 O5 -176.4(4) . . . . ?
C12 N3 C11 O5 1.0(6) . . . . ?
