#------------------------------------------------------------------------------
#$Date: 2025-08-21 03:19:08 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301842 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/50/43/4504323.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_4504323
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            'C44 H48 Cd N18 O14'
_chemical_formula_weight         1165.40
_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                69.6460(10)
_cell_angle_beta                 78.8140(10)
_cell_angle_gamma                81.9870(10)
_cell_formula_units_Z            1
_cell_length_a                   9.8645(8)
_cell_length_b                   11.2616(9)
_cell_length_c                   14.3120(11)
_cell_measurement_temperature    100(2)
_cell_volume                     1457.9(2)
_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      100(2)
_diffrn_detector_area_resol_mean 3
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'BRUKER CCD AREA DETECTOR'
_diffrn_measurement_method       'PHI-OMEGA SCAN'
_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  0.0182
_diffrn_reflns_av_sigmaI/netI    0.0356
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7854
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    0.447
_exptl_absorpt_correction_T_max  0.9524
_exptl_absorpt_correction_T_min  0.8774
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             598
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.069
_refine_diff_density_min         -0.598
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         5590
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0410
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0730P)²+0.8749P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1140
_refine_ls_wR_factor_ref         0.1201
_reflns_number_gt                5293
_reflns_number_total             5590
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg070301l-file010.cif
_cod_data_source_block           kkb497fm
_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               4504323
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 1.0000 0.02636(11) Uani 1 2 d S
N1 N 0.4185(2) -0.0711(2) 0.88683(18) 0.0323(5) Uani 1 1 d .
C2 C 0.3554(3) -0.1793(3) 0.9220(2) 0.0348(6) Uani 1 1 d .
H2 H 0.3456 -0.2255 0.9923 0.042 Uiso 1 1 calc R
C3 C 0.3038(3) -0.2264(3) 0.8594(2) 0.0347(6) Uani 1 1 d .
H3 H 0.2613 -0.3045 0.8866 0.042 Uiso 1 1 calc R
C4 C 0.3145(3) -0.1591(3) 0.7572(2) 0.0324(6) Uani 1 1 d .
H4 H 0.2798 -0.1902 0.7133 0.039 Uiso 1 1 calc R
C5 C 0.3774(3) -0.0445(3) 0.7201(2) 0.0292(5) Uani 1 1 d .
C6 C 0.4282(3) -0.0052(3) 0.7878(2) 0.0295(5) Uani 1 1 d .
H6 H 0.4720 0.0723 0.7627 0.035 Uiso 1 1 calc R
N7 N 0.3931(2) 0.0315(2) 0.61853(18) 0.0310(5) Uani 1 1 d .
H7 H 0.4672 0.0745 0.5932 0.037 Uiso 1 1 calc R
C8 C 0.2989(3) 0.0427(3) 0.5562(2) 0.0320(6) Uani 1 1 d .
O9 O 0.1951(2) -0.01644(19) 0.58250(16) 0.0368(5) Uani 1 1 d .
N10 N 0.3348(2) 0.1275(2) 0.46141(18) 0.0338(5) Uani 1 1 d .
H10 H 0.4127 0.1635 0.4503 0.041 Uiso 1 1 calc R
C11 C 0.2605(3) 0.1630(3) 0.3802(2) 0.0336(6) Uani 1 1 d .
C12 C 0.1310(3) 0.1240(3) 0.3842(2) 0.0398(7) Uani 1 1 d .
H12 H 0.0865 0.0660 0.4443 0.048 Uiso 1 1 calc R
C13 C 0.0682(4) 0.1723(3) 0.2979(3) 0.0467(8) Uani 1 1 d .
H13 H -0.0212 0.1490 0.2991 0.056 Uiso 1 1 calc R
C14 C 0.1352(4) 0.2532(3) 0.2115(3) 0.0488(8) Uani 1 1 d .
H14 H 0.0914 0.2845 0.1531 0.059 Uiso 1 1 calc R
N15 N 0.2621(3) 0.2904(3) 0.2064(2) 0.0479(7) Uani 1 1 d .
C16 C 0.3209(3) 0.2463(3) 0.2891(2) 0.0393(7) Uani 1 1 d .
H16 H 0.4093 0.2731 0.2860 0.047 Uiso 1 1 calc R
N17 N 0.7275(2) 0.0048(2) 0.91287(17) 0.0303(5) Uani 1 1 d .
C18 C 0.8301(3) -0.0656(3) 0.9612(2) 0.0336(6) Uani 1 1 d .
H18 H 0.8074 -0.1216 1.0282 0.040 Uiso 1 1 calc R
C19 C 0.9682(3) -0.0595(3) 0.9167(2) 0.0367(6) Uani 1 1 d .
H19 H 1.0385 -0.1097 0.9534 0.044 Uiso 1 1 calc R
C20 C 1.0027(3) 0.0195(3) 0.8193(2) 0.0354(6) Uani 1 1 d .
H20 H 1.0968 0.0245 0.7879 0.043 Uiso 1 1 calc R
C21 C 0.8973(3) 0.0923(3) 0.7675(2) 0.0299(5) Uani 1 1 d .
C22 C 0.7609(3) 0.0822(3) 0.8176(2) 0.0302(6) Uani 1 1 d .
H22 H 0.6887 0.1323 0.7830 0.036 Uiso 1 1 calc R
N23 N 0.9185(2) 0.1714(2) 0.66670(18) 0.0336(5) Uani 1 1 d .
H23 H 0.8536 0.1785 0.6302 0.040 Uiso 1 1 calc R
C24 C 1.0324(3) 0.2385(3) 0.6206(2) 0.0314(6) Uani 1 1 d .
O25 O 1.1315(2) 0.2326(2) 0.66258(18) 0.0399(5) Uani 1 1 d .
N26 N 1.0231(2) 0.3121(2) 0.52338(19) 0.0336(5) Uani 1 1 d .
H26 H 0.9489 0.3057 0.5003 0.040 Uiso 1 1 calc R
C27 C 1.1170(3) 0.3970(3) 0.4555(2) 0.0360(6) Uani 1 1 d .
C28 C 1.2435(3) 0.4174(3) 0.4742(3) 0.0443(8) Uani 1 1 d .
H28 H 1.2732 0.3737 0.5376 0.053 Uiso 1 1 calc R
C29 C 1.3252(4) 0.5035(3) 0.3978(4) 0.0587(11) Uani 1 1 d .
H29 H 1.4124 0.5187 0.4084 0.070 Uiso 1 1 calc R
C30 C 1.2809(4) 0.5660(3) 0.3078(4) 0.0626(12) Uani 1 1 d .
H30 H 1.3388 0.6243 0.2565 0.075 Uiso 1 1 calc R
N31 N 1.1592(3) 0.5487(3) 0.2887(3) 0.0553(8) Uani 1 1 d .
C32 C 1.0795(3) 0.4655(3) 0.3612(3) 0.0421(7) Uani 1 1 d .
H32 H 0.9931 0.4525 0.3479 0.051 Uiso 1 1 calc R
O33 O 0.4575(2) 0.2066(2) 0.89383(17) 0.0377(5) Uani 1 1 d D
O34 O 0.6585(2) 0.1746(2) 0.58420(16) 0.0430(5) Uani 1 1 d .
N35 N 0.6680(3) 0.2441(2) 0.49377(19) 0.0349(5) Uani 1 1 d .
O36 O 0.5723(2) 0.2566(2) 0.44481(18) 0.0446(5) Uani 1 1 d .
O37 O 0.7745(2) 0.3025(2) 0.45106(18) 0.0493(6) Uani 1 1 d .
O38 O 0.7192(5) 0.4661(3) 0.2508(3) 0.0731(9) Uani 1 1 d D
H33A H 0.395(5) 0.223(6) 0.859(4) 0.11(2) Uiso 1 1 d D
H33B H 0.458(3) 0.259(3) 0.916(2) 0.017(7) Uiso 1 1 d D
H38A H 0.638(2) 0.480(5) 0.245(4) 0.075(18) Uiso 1 1 d D
H38B H 0.707(6) 0.407(4) 0.306(3) 0.099(19) Uiso 1 1 d 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
O33 Cd1 O33 179.999(1) 2_657 .
O33 Cd1 N17 92.17(8) 2_657 .
O33 Cd1 N17 87.83(8) . .
O33 Cd1 N17 87.83(8) 2_657 2_657
O33 Cd1 N17 92.17(8) . 2_657
N17 Cd1 N17 179.998(2) . 2_657
O33 Cd1 N1 92.13(9) 2_657 .
O33 Cd1 N1 87.87(9) . .
N17 Cd1 N1 92.89(8) . .
N17 Cd1 N1 87.11(8) 2_657 .
O33 Cd1 N1 87.87(9) 2_657 2_657
O33 Cd1 N1 92.13(9) . 2_657
N17 Cd1 N1 87.11(8) . 2_657
N17 Cd1 N1 92.89(8) 2_657 2_657
N1 Cd1 N1 179.999(2) . 2_657
C2 N1 C6 118.1(2) . .
C2 N1 Cd1 119.18(19) . .
C6 N1 Cd1 122.64(17) . .
N1 C2 C3 122.2(3) . .
N1 C2 H2 118.9 . .
C3 C2 H2 118.9 . .
C4 C3 C2 119.8(3) . .
C4 C3 H3 120.1 . .
C2 C3 H3 120.1 . .
C3 C4 C5 118.4(3) . .
C3 C4 H4 120.8 . .
C5 C4 H4 120.8 . .
C6 C5 C4 118.1(3) . .
C6 C5 N7 118.5(2) . .
C4 C5 N7 123.4(2) . .
N1 C6 C5 123.3(2) . .
N1 C6 H6 118.3 . .
C5 C6 H6 118.3 . .
C8 N7 C5 123.5(2) . .
C8 N7 H7 118.3 . .
C5 N7 H7 118.3 . .
O9 C8 N10 124.2(3) . .
O9 C8 N7 123.7(3) . .
N10 C8 N7 112.2(3) . .
C8 N10 C11 126.9(3) . .
C8 N10 H10 116.5 . .
C11 N10 H10 116.5 . .
C12 C11 C16 117.8(3) . .
C12 C11 N10 125.4(3) . .
C16 C11 N10 116.8(3) . .
C11 C12 C13 118.3(3) . .
C11 C12 H12 120.8 . .
C13 C12 H12 120.8 . .
C14 C13 C12 120.0(3) . .
C14 C13 H13 120.0 . .
C12 C13 H13 120.0 . .
N15 C14 C13 122.1(3) . .
N15 C14 H14 118.9 . .
C13 C14 H14 118.9 . .
C16 N15 C14 117.9(3) . .
N15 C16 C11 123.8(3) . .
N15 C16 H16 118.1 . .
C11 C16 H16 118.1 . .
C18 N17 C22 118.2(2) . .
C18 N17 Cd1 119.29(19) . .
C22 N17 Cd1 122.37(18) . .
N17 C18 C19 122.2(3) . .
N17 C18 H18 118.9 . .
C19 C18 H18 118.9 . .
C20 C19 C18 119.7(3) . .
C20 C19 H19 120.1 . .
C18 C19 H19 120.1 . .
C19 C20 C21 118.8(3) . .
C19 C20 H20 120.6 . .
C21 C20 H20 120.6 . .
C20 C21 C22 118.2(3) . .
C20 C21 N23 124.2(3) . .
C22 C21 N23 117.5(2) . .
N17 C22 C21 122.8(2) . .
N17 C22 H22 118.6 . .
C21 C22 H22 118.6 . .
C24 N23 C21 125.0(2) . .
C24 N23 H23 117.5 . .
C21 N23 H23 117.5 . .
O25 C24 N26 124.1(3) . .
O25 C24 N23 123.4(3) . .
N26 C24 N23 112.6(2) . .
C24 N26 C27 128.1(3) . .
C24 N26 H26 116.0 . .
C27 N26 H26 116.0 . .
C28 C27 C32 117.8(3) . .
C28 C27 N26 125.7(3) . .
C32 C27 N26 116.5(3) . .
C29 C28 C27 118.2(4) . .
C29 C28 H28 120.9 . .
C27 C28 H28 120.9 . .
C30 C29 C28 120.2(4) . .
C30 C29 H29 119.9 . .
C28 C29 H29 119.9 . .
N31 C30 C29 122.5(3) . .
N31 C30 H30 118.7 . .
C29 C30 H30 118.7 . .
C32 N31 C30 118.1(4) . .
N31 C32 C27 123.2(3) . .
N31 C32 H32 118.4 . .
C27 C32 H32 118.4 . .
Cd1 O33 H33A 119(4) . .
Cd1 O33 H33B 116(2) . .
H33A O33 H33B 111(5) . .
O36 N35 O34 120.8(3) 1 .
O36 N35 O34 120.8(3) . .
O36 N35 O34 120.8(3) 1 1
O36 N35 O34 120.8(3) . 1
O36 N35 O37 119.0(3) 1 1
O36 N35 O37 119.0(3) . 1
O34 N35 O37 120.2(2) . 1
O34 N35 O37 120.2(2) 1 1
O36 N35 O37 119.0(3) 1 .
O36 N35 O37 119.0(3) . .
O34 N35 O37 120.2(2) . .
O34 N35 O37 120.2(2) 1 .
H38A O38 H38B 95(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O33 2.327(2) 2_657
Cd1 O33 2.327(2) .
Cd1 N17 2.344(2) .
Cd1 N17 2.344(2) 2_657
Cd1 N1 2.344(2) .
Cd1 N1 2.344(2) 2_657
N1 C2 1.338(4) .
N1 C6 1.343(4) .
C2 C3 1.388(4) .
C2 H2 0.9500 .
C3 C4 1.384(4) .
C3 H3 0.9500 .
C4 C5 1.397(4) .
C4 H4 0.9500 .
C5 C6 1.392(4) .
C5 N7 1.398(4) .
C6 H6 0.9500 .
N7 C8 1.374(4) .
N7 H7 0.8800 .
C8 O9 1.225(4) .
C8 N10 1.372(4) .
N10 C11 1.406(4) .
N10 H10 0.8800 .
C11 C12 1.392(4) .
C11 C16 1.392(4) .
C12 C13 1.393(5) .
C12 H12 0.9500 .
C13 C14 1.364(5) .
C13 H13 0.9500 .
C14 N15 1.356(5) .
C14 H14 0.9500 .
N15 C16 1.327(4) .
C16 H16 0.9500 .
N17 C18 1.342(4) .
N17 C22 1.344(4) .
C18 C19 1.387(4) .
C18 H18 0.9500 .
C19 C20 1.374(4) .
C19 H19 0.9500 .
C20 C21 1.394(4) .
C20 H20 0.9500 .
C21 C22 1.396(4) .
C21 N23 1.400(4) .
C22 H22 0.9500 .
N23 C24 1.367(4) .
N23 H23 0.8800 .
C24 O25 1.226(4) .
C24 N26 1.363(4) .
N26 C27 1.403(4) .
N26 H26 0.8800 .
C27 C28 1.390(5) .
C27 C32 1.394(5) .
C28 C29 1.386(5) .
C28 H28 0.9500 .
C29 C30 1.359(7) .
C29 H29 0.9500 .
C30 N31 1.336(6) .
C30 H30 0.9500 .
N31 C32 1.336(4) .
C32 H32 0.9500 .
O33 H33A 0.83(4) .
O33 H33B 0.76(2) .
O34 N35 1.251(3) .
N35 O36 1.246(3) 1
N35 O36 1.246(3) .
N35 O34 1.251(3) 1
N35 O37 1.255(3) 1
N35 O37 1.255(3) .
O38 H38A 0.809(19) .
O38 H38B 0.84(2) .
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 O34 0.88 2.29 3.133(3) 160.5 1
N10 H10 O36 0.88 1.98 2.855(3) 169.8 1
N23 H23 O34 0.88 2.16 3.016(3) 163.1 1
N26 H26 O37 0.88 1.99 2.869(3) 175.7 1
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168345060
