#------------------------------------------------------------------------------
#$Date: 2025-08-21 03:19:08 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301842 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/50/43/4504319.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_4504319
loop_
_publ_author_name
'Kumar, D. Krishna'
'Das, Amitava'
'Dastidar, Parthasarathi'
_publ_section_title
;
 Isomerism in Coordination Complexes and Polymers Derived from
 Bispyridylurea Ligands:  Effect of Solvents, Conformational
 Flexibility, and Positional Isomerism of the Ligands
;
_journal_issue                   10
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2096
_journal_paper_doi               10.1021/cg070301l
_journal_volume                  7
_journal_year                    2007
_chemical_formula_sum            'C52 H58 Cd N18 O14'
_chemical_formula_weight         1271.56
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.141(4)
_cell_angle_beta                 92.280(5)
_cell_angle_gamma                92.164(5)
_cell_formula_units_Z            1
_cell_length_a                   7.435(2)
_cell_length_b                   13.696(4)
_cell_length_c                   14.030(4)
_cell_measurement_temperature    150(2)
_cell_volume                     1394.1(7)
_computing_cell_refinement       'BRUKER AXS SMART 3'
_computing_data_collection       'BRUKER AXS SMART 3'
_computing_data_reduction        'BRUKER AXS SAINT'
_computing_molecular_graphics    'BRUKER SHELXLTL'
_computing_publication_material  'MERCURY 1.4.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 0.3
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'BRUKER SMART CCD AREA DETECTOR'
_diffrn_measurement_method       PHI-OMEGA
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_av_sigmaI/netI    0.0504
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6996
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    0.475
_exptl_absorpt_correction_T_max  0.9540
_exptl_absorpt_correction_T_min  0.8327
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.917
_refine_diff_density_min         -0.991
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         5000
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0489
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0594P)²+4.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1195
_refine_ls_wR_factor_ref         0.1226
_reflns_number_gt                4517
_reflns_number_total             5000
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg070301l-file006.cif
_cod_data_source_block           kkb32fm
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'TRICLINIC' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4504319
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cd1 Cd 0.5000 0.0000 0.5000 0.01302(13) Uani 1 2 d S
N1 N 0.2806(4) 0.1015(2) 0.5766(2) 0.0170(7) Uani 1 1 d .
C2 C 0.1850(5) 0.0770(3) 0.6485(3) 0.0211(8) Uani 1 1 d .
H2 H 0.1889 0.0110 0.6595 0.025 Uiso 1 1 calc R
C3 C 0.0821(5) 0.1446(3) 0.7067(3) 0.0230(9) Uani 1 1 d .
H3 H 0.0149 0.1245 0.7561 0.028 Uiso 1 1 calc R
C4 C 0.0759(5) 0.2421(3) 0.6934(3) 0.0220(8) Uani 1 1 d .
H4 H 0.0066 0.2896 0.7337 0.026 Uiso 1 1 calc R
C5 C 0.1739(5) 0.2682(3) 0.6196(3) 0.0166(8) Uani 1 1 d .
C6 C 0.2728(5) 0.1950(3) 0.5632(3) 0.0185(8) Uani 1 1 d .
H6 H 0.3385 0.2125 0.5121 0.022 Uiso 1 1 calc R
N7 N 0.1813(4) 0.3618(2) 0.5951(2) 0.0185(7) Uani 1 1 d .
H7 H 0.2275 0.3653 0.5391 0.022 Uiso 1 1 calc R
C8 C 0.1232(5) 0.4490(3) 0.6501(3) 0.0164(8) Uani 1 1 d .
O9 O 0.0640(4) 0.4559(2) 0.7310(2) 0.0232(6) Uani 1 1 d .
N10 N 0.1374(4) 0.5263(2) 0.6028(2) 0.0178(7) Uani 1 1 d .
H10 H 0.1814 0.5128 0.5444 0.021 Uiso 1 1 calc R
C11 C 0.0895(5) 0.6246(3) 0.6372(3) 0.0155(7) Uani 1 1 d .
C12 C -0.0093(5) 0.6573(3) 0.7192(3) 0.0198(8) Uani 1 1 d .
H12 H -0.0445 0.6130 0.7596 0.024 Uiso 1 1 calc R
C13 C -0.0546(5) 0.7564(3) 0.7399(3) 0.0221(8) Uani 1 1 d .
H13 H -0.1221 0.7807 0.7953 0.026 Uiso 1 1 calc R
C14 C -0.0025(5) 0.8199(3) 0.6809(3) 0.0220(8) Uani 1 1 d .
H14 H -0.0379 0.8871 0.6960 0.026 Uiso 1 1 calc R
N15 N 0.0962(4) 0.7904(2) 0.6029(2) 0.0212(7) Uani 1 1 d .
C16 C 0.1392(5) 0.6945(3) 0.5826(3) 0.0188(8) Uani 1 1 d .
H16 H 0.2083 0.6725 0.5272 0.023 Uiso 1 1 calc R
N17 N 0.5676(4) -0.0291(2) 0.6577(2) 0.0171(7) Uani 1 1 d .
C18 C 0.6215(5) 0.0528(3) 0.7265(3) 0.0188(8) Uani 1 1 d .
H18 H 0.6498 0.1136 0.7069 0.023 Uiso 1 1 calc R
C19 C 0.6368(5) 0.0506(3) 0.8240(3) 0.0204(8) Uani 1 1 d .
H19 H 0.6747 0.1095 0.8706 0.024 Uiso 1 1 calc R
C20 C 0.5969(5) -0.0373(3) 0.8544(3) 0.0198(8) Uani 1 1 d .
H20 H 0.6065 -0.0396 0.9216 0.024 Uiso 1 1 calc R
C21 C 0.5417(5) -0.1231(3) 0.7834(3) 0.0156(7) Uani 1 1 d .
C22 C 0.5286(5) -0.1136(3) 0.6862(3) 0.0170(8) Uani 1 1 d .
H22 H 0.4895 -0.1708 0.6378 0.020 Uiso 1 1 calc R
N23 N 0.5010(4) -0.2170(2) 0.8032(2) 0.0182(7) Uani 1 1 d .
H23 H 0.4910 -0.2683 0.7532 0.022 Uiso 1 1 calc R
C24 C 0.4751(5) -0.2363(3) 0.8944(3) 0.0178(8) Uani 1 1 d .
O25 O 0.4819(4) -0.1721(2) 0.96931(19) 0.0236(6) Uani 1 1 d .
N26 N 0.4383(5) -0.3359(2) 0.8916(2) 0.0221(7) Uani 1 1 d .
H26 H 0.4512 -0.3782 0.8359 0.027 Uiso 1 1 calc R
C27 C 0.3816(5) -0.3758(3) 0.9706(3) 0.0189(8) Uani 1 1 d .
C28 C 0.4225(6) -0.3305(3) 1.0678(3) 0.0218(8) Uani 1 1 d .
H28 H 0.4940 -0.2698 1.0823 0.026 Uiso 1 1 calc R
N29 N 0.3643(5) -0.3695(3) 1.1421(2) 0.0239(8) Uani 1 1 d .
C30 C 0.2665(6) -0.4559(3) 1.1205(3) 0.0266(9) Uani 1 1 d .
H30 H 0.2233 -0.4833 1.1726 0.032 Uiso 1 1 calc R
C31 C 0.2253(5) -0.5071(3) 1.0260(3) 0.0253(9) Uani 1 1 d .
H31 H 0.1592 -0.5696 1.0137 0.030 Uiso 1 1 calc R
C32 C 0.2811(5) -0.4666(3) 0.9497(3) 0.0223(8) Uani 1 1 d .
H32 H 0.2519 -0.4998 0.8841 0.027 Uiso 1 1 calc R
C33 C 0.8845(6) -0.0320(4) 0.0634(3) 0.0309(10) Uani 1 1 d .
H33 H 0.8049 -0.0530 0.1072 0.037 Uiso 1 1 calc R
C34 C 0.9008(6) 0.0681(3) 0.0596(3) 0.0298(10) Uani 1 1 d .
H34 H 0.8315 0.1145 0.1011 0.036 Uiso 1 1 calc R
C35 C 1.0157(6) 0.1027(3) -0.0032(3) 0.0300(10) Uani 1 1 d .
C36 C 1.0336(7) 0.2114(3) -0.0074(4) 0.0375(11) Uani 1 1 d .
H36A H 0.9808 0.2208 -0.0698 0.056 Uiso 1 1 calc R
H36B H 1.1614 0.2333 -0.0015 0.056 Uiso 1 1 calc R
H36C H 0.9703 0.2511 0.0464 0.056 Uiso 1 1 calc R
O37 O 0.6967(4) 0.1388(2) 0.5306(2) 0.0214(6) Uani 1 1 d .
O38 O 0.3956(4) 0.3529(2) 0.4164(2) 0.0275(7) Uani 1 1 d .
N39 N 0.3976(4) 0.4299(2) 0.3816(2) 0.0199(7) Uani 1 1 d .
O40 O 0.4737(4) 0.4314(2) 0.3044(2) 0.0311(7) Uani 1 1 d .
O41 O 0.3216(4) 0.5062(2) 0.4237(2) 0.0262(7) Uani 1 1 d .
O42 O 0.3688(4) 0.6866(2) 0.3484(2) 0.0253(7) Uani 1 1 d .
H42A H 0.370(6) 0.633(4) 0.367(4) 0.029(13) Uiso 1 1 d .
H42B H 0.375(8) 0.673(5) 0.287(5) 0.060(19) Uiso 1 1 d .
H37A H 0.770(7) 0.150(4) 0.489(4) 0.034(14) Uiso 1 1 d .
H37B H 0.667(7) 0.187(4) 0.566(4) 0.041(16) 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'
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'
H H 0.0000 0.0000 '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
O37 Cd1 O37 180.0 . 2_656
O37 Cd1 N1 91.79(11) . 2_656
O37 Cd1 N1 88.21(11) 2_656 2_656
O37 Cd1 N1 88.21(11) . .
O37 Cd1 N1 91.79(11) 2_656 .
N1 Cd1 N1 180.00(15) 2_656 .
O37 Cd1 N17 90.79(11) . .
O37 Cd1 N17 89.21(11) 2_656 .
N1 Cd1 N17 95.40(11) 2_656 .
N1 Cd1 N17 84.60(11) . .
O37 Cd1 N17 89.21(11) . 2_656
O37 Cd1 N17 90.79(11) 2_656 2_656
N1 Cd1 N17 84.60(11) 2_656 2_656
N1 Cd1 N17 95.40(11) . 2_656
N17 Cd1 N17 180.0 . 2_656
C6 N1 C2 117.5(3) . .
C6 N1 Cd1 119.0(2) . .
C2 N1 Cd1 122.2(2) . .
N1 C2 C3 122.1(4) . .
N1 C2 H2 118.9 . .
C3 C2 H2 118.9 . .
C2 C3 C4 120.2(4) . .
C2 C3 H3 119.9 . .
C4 C3 H3 119.9 . .
C5 C4 C3 118.2(4) . .
C5 C4 H4 120.9 . .
C3 C4 H4 120.9 . .
C4 C5 C6 118.0(4) . .
C4 C5 N7 125.9(3) . .
C6 C5 N7 116.1(3) . .
N1 C6 C5 123.9(4) . .
N1 C6 H6 118.0 . .
C5 C6 H6 118.0 . .
C8 N7 C5 126.2(3) . .
C8 N7 H7 116.9 . .
C5 N7 H7 116.9 . .
O9 C8 N10 124.3(3) . .
O9 C8 N7 123.8(3) . .
N10 C8 N7 111.9(3) . .
C8 N10 C11 126.9(3) . .
C8 N10 H10 116.5 . .
C11 N10 H10 116.5 . .
C12 C11 N10 125.3(3) . .
C12 C11 C16 117.8(3) . .
N10 C11 C16 116.9(3) . .
C13 C12 C11 117.8(4) . .
C13 C12 H12 121.1 . .
C11 C12 H12 121.1 . .
C14 C13 C12 120.6(4) . .
C14 C13 H13 119.7 . .
C12 C13 H13 119.7 . .
N15 C14 C13 122.5(4) . .
N15 C14 H14 118.8 . .
C13 C14 H14 118.8 . .
C16 N15 C14 117.0(3) . .
N15 C16 C11 124.3(4) . .
N15 C16 H16 117.8 . .
C11 C16 H16 117.8 . .
C22 N17 C18 118.3(3) . .
C22 N17 Cd1 125.1(2) . .
C18 N17 Cd1 115.6(2) . .
N17 C18 C19 122.1(4) . .
N17 C18 H18 119.0 . .
C19 C18 H18 119.0 . .
C18 C19 C20 120.0(4) . .
C18 C19 H19 120.0 . .
C20 C19 H19 120.0 . .
C19 C20 C21 118.5(4) . .
C19 C20 H20 120.8 . .
C21 C20 H20 120.8 . .
N23 C21 C22 117.8(3) . .
N23 C21 C20 124.7(3) . .
C22 C21 C20 117.5(3) . .
N17 C22 C21 123.7(3) . .
N17 C22 H22 118.2 . .
C21 C22 H22 118.2 . .
C24 N23 C21 125.5(3) . .
C24 N23 H23 117.2 . .
C21 N23 H23 117.2 . .
O25 C24 N26 123.5(3) . .
O25 C24 N23 123.9(4) . .
N26 C24 N23 112.6(3) . .
C24 N26 C27 125.2(3) . .
C24 N26 H26 117.4 . .
C27 N26 H26 117.4 . .
C28 C27 C32 118.5(4) . .
C28 C27 N26 123.6(4) . .
C32 C27 N26 117.9(3) . .
N29 C28 C27 122.4(4) . .
N29 C28 H28 118.8 . .
C27 C28 H28 118.8 . .
C30 N29 C28 118.1(4) . .
N29 C30 C31 123.0(4) . .
N29 C30 H30 118.5 . .
C31 C30 H30 118.5 . .
C32 C31 C30 119.2(4) . .
C32 C31 H31 120.4 . .
C30 C31 H31 120.4 . .
C31 C32 C27 118.8(4) . .
C31 C32 H32 120.6 . .
C27 C32 H32 120.6 . .
C34 C33 C35 120.7(4) . 2_755
C34 C33 H33 119.7 . .
C35 C33 H33 119.7 2_755 .
C33 C34 C35 121.9(4) . .
C33 C34 H34 119.0 . .
C35 C34 H34 119.0 . .
C34 C35 C33 117.4(4) . 2_755
C34 C35 C36 122.0(4) . .
C33 C35 C36 120.6(4) 2_755 .
C35 C36 H36A 109.5 . .
C35 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C35 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
Cd1 O37 H37A 122(3) . .
Cd1 O37 H37B 118(4) . .
H37A O37 H37B 114(5) . .
O40 N39 O38 120.5(3) . 1
O40 N39 O38 120.5(3) . .
O40 N39 O41 119.2(3) . 1
O38 N39 O41 120.4(3) 1 1
O38 N39 O41 120.4(3) . 1
O40 N39 O41 119.2(3) . .
O38 N39 O41 120.4(3) 1 .
O38 N39 O41 120.4(3) . .
H42A O42 H42B 107(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O37 2.310(3) .
Cd1 O37 2.310(3) 2_656
Cd1 N1 2.330(3) 2_656
Cd1 N1 2.330(3) .
Cd1 N17 2.367(3) .
Cd1 N17 2.367(3) 2_656
N1 C6 1.336(5) .
N1 C2 1.348(5) .
C2 C3 1.376(6) .
C2 H2 0.9500 .
C3 C4 1.388(5) .
C3 H3 0.9500 .
C4 C5 1.389(5) .
C4 H4 0.9500 .
C5 C6 1.393(5) .
C5 N7 1.394(5) .
C6 H6 0.9500 .
N7 C8 1.374(5) .
N7 H7 0.8800 .
C8 O9 1.220(5) .
C8 N10 1.367(5) .
N10 C11 1.396(5) .
N10 H10 0.8800 .
C11 C12 1.392(5) .
C11 C16 1.394(5) .
C12 C13 1.384(5) .
C12 H12 0.9500 .
C13 C14 1.377(6) .
C13 H13 0.9500 .
C14 N15 1.341(5) .
C14 H14 0.9500 .
N15 C16 1.338(5) .
C16 H16 0.9500 .
N17 C22 1.327(5) .
N17 C18 1.353(5) .
C18 C19 1.375(5) .
C18 H18 0.9500 .
C19 C20 1.385(5) .
C19 H19 0.9500 .
C20 C21 1.407(5) .
C20 H20 0.9500 .
C21 N23 1.397(5) .
C21 C22 1.397(5) .
C22 H22 0.9500 .
N23 C24 1.379(5) .
N23 H23 0.8800 .
C24 O25 1.218(5) .
C24 N26 1.374(5) .
N26 C27 1.407(5) .
N26 H26 0.8800 .
C27 C28 1.391(6) .
C27 C32 1.396(6) .
C28 N29 1.346(5) .
C28 H28 0.9500 .
N29 C30 1.337(6) .
C30 C31 1.380(6) .
C30 H30 0.9500 .
C31 C32 1.376(6) .
C31 H31 0.9500 .
C32 H32 0.9500 .
C33 C34 1.384(6) .
C33 C35 1.400(6) 2_755
C33 H33 0.9500 .
C34 C35 1.392(7) .
C34 H34 0.9500 .
C35 C36 1.504(6) .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
O37 H37A 0.85(5) .
O37 H37B 0.78(6) .
O38 N39 1.251(4) .
N39 O40 1.246(4) .
N39 O38 1.251(4) 1
N39 O41 1.254(4) 1
N39 O41 1.254(4) .
O42 H42A 0.83(5) .
O42 H42B 0.85(7) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N7 H7 O38 0.88 2.15 3.007(4) 165.0 1
N10 H10 O41 0.88 2.01 2.877(4) 167.4 1
N23 H23 O40 0.88 2.24 3.022(4) 148.0 2_656
N26 H26 O40 0.88 2.06 2.897(4) 159.3 2_656
O37 H37A N15 0.85(5) 1.95(6) 2.775(5) 165(5) 2_666
O37 H37B O42 0.78(6) 1.93(6) 2.699(4) 171(6) 2_666
O42 H42A O41 0.83(5) 2.08(5) 2.899(4) 168(5) 1
O42 H42B N29 0.85(7) 1.99(7) 2.833(5) 173(6) 1_564
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168345057
