#------------------------------------------------------------------------------
#$Date: 2025-08-21 03:19:08 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301842 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/50/43/4504321.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_4504321
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            'C22 H24 Cd N10 O10'
_chemical_formula_weight         700.91
_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                87.022(4)
_cell_angle_beta                 79.039(4)
_cell_angle_gamma                77.888(4)
_cell_formula_units_Z            1
_cell_length_a                   6.1823(15)
_cell_length_b                   10.254(3)
_cell_length_c                   10.921(3)
_cell_measurement_temperature    298(2)
_cell_volume                     664.5(3)
_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      298(2)
_diffrn_detector_area_resol_mean 3
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_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  0.0156
_diffrn_reflns_av_sigmaI/netI    0.0356
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3206
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    0.898
_exptl_absorpt_correction_T_max  0.8846
_exptl_absorpt_correction_T_min  0.7152
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.752
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             354
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.738
_refine_diff_density_min         -0.593
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         2250
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.153
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0784P)²+0.9484P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1094
_refine_ls_wR_factor_ref         0.1344
_reflns_number_gt                2115
_reflns_number_total             2250
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg070301l-file008.cif
_cod_data_source_block           kkb437cm
_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               4504321
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 0.0000 0.0000 0.5000 0.0337(2) Uani 1 2 d S
N1 N 0.2082(7) 0.0410(4) 0.3114(4) 0.0327(9) Uani 1 1 d .
C2 C 0.3896(8) 0.0954(5) 0.2994(5) 0.0344(11) Uani 1 1 d .
H2 H 0.4595 0.0920 0.3681 0.041 Uiso 1 1 calc R
C3 C 0.4803(9) 0.1568(5) 0.1912(5) 0.0370(11) Uani 1 1 d .
H3 H 0.6073 0.1929 0.1880 0.044 Uiso 1 1 calc R
C4 C 0.3786(8) 0.1633(5) 0.0884(4) 0.0323(10) Uani 1 1 d .
C5 C 0.1934(9) 0.1032(5) 0.0988(5) 0.0388(12) Uani 1 1 d .
H5 H 0.1232 0.1023 0.0308 0.047 Uiso 1 1 calc R
C6 C 0.1155(9) 0.0455(5) 0.2096(5) 0.0399(12) Uani 1 1 d .
H6 H -0.0095 0.0071 0.2146 0.048 Uiso 1 1 calc R
N7 N 0.4438(8) 0.2254(4) -0.0244(4) 0.0378(10) Uani 1 1 d .
H7 H 0.3810 0.2126 -0.0853 0.045 Uiso 1 1 calc R
C8 C 0.6012(9) 0.3063(5) -0.0477(4) 0.0368(11) Uani 1 1 d .
O9 O 0.7098(8) 0.3264(5) 0.0266(4) 0.0610(13) Uani 1 1 d .
N10 N 0.6142(8) 0.3606(5) -0.1656(4) 0.0385(10) Uani 1 1 d .
H10 H 0.5300 0.3374 -0.2114 0.046 Uiso 1 1 calc R
C11 C 0.7492(9) 0.4493(5) -0.2193(4) 0.0339(11) Uani 1 1 d .
C12 C 0.9193(9) 0.4834(5) -0.1674(5) 0.0380(11) Uani 1 1 d .
H12 H 0.9486 0.4478 -0.0908 0.046 Uiso 1 1 calc R
C13 C 1.0430(9) 0.5710(5) -0.2319(5) 0.0403(12) Uani 1 1 d .
H13 H 1.1542 0.5938 -0.1957 0.048 Uiso 1 1 calc R
N14 N 1.0136(8) 0.6245(4) -0.3420(4) 0.0403(10) Uani 1 1 d .
C15 C 0.8500(10) 0.5927(5) -0.3901(5) 0.0420(12) Uani 1 1 d .
H15 H 0.8238 0.6313 -0.4663 0.050 Uiso 1 1 calc R
C16 C 0.7174(10) 0.5066(6) -0.3343(5) 0.0419(12) Uani 1 1 d .
H16 H 0.6070 0.4867 -0.3732 0.050 Uiso 1 1 calc R
O17 O 0.2366(7) -0.1867(4) 0.5473(4) 0.0434(9) Uani 1 1 d D
H17B H 0.1637 -0.2418 0.5797 0.065 Uiso 1 1 calc R
O18 O -0.2096(8) -0.1412(5) 0.4093(4) 0.0589(12) Uani 1 1 d .
N19 N -0.2631(7) -0.1946(4) 0.3229(4) 0.0364(10) Uani 1 1 d .
O20 O -0.1892(8) -0.1743(4) 0.2131(3) 0.0534(11) Uani 1 1 d .
O21 O -0.3978(7) -0.2726(4) 0.3512(3) 0.0462(9) Uani 1 1 d .
H17A H 0.340(7) -0.215(5) 0.497(4) 0.022(13) 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'
H H 0.0000 0.0000 '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'
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
O17 Cd1 O17 180.0 2_556 .
O17 Cd1 N1 96.76(15) 2_556 2_556
O17 Cd1 N1 83.24(15) . 2_556
O17 Cd1 N1 83.24(15) 2_556 .
O17 Cd1 N1 96.76(15) . .
N1 Cd1 N1 180.00(12) 2_556 .
O17 Cd1 O18 88.99(16) 2_556 2_556
O17 Cd1 O18 91.01(16) . 2_556
N1 Cd1 O18 93.47(14) 2_556 2_556
N1 Cd1 O18 86.53(14) . 2_556
O17 Cd1 O18 91.01(16) 2_556 .
O17 Cd1 O18 88.99(16) . .
N1 Cd1 O18 86.53(14) 2_556 .
N1 Cd1 O18 93.47(14) . .
O18 Cd1 O18 180.0 2_556 .
C2 N1 C6 116.0(4) . .
C2 N1 Cd1 123.0(3) . .
C6 N1 Cd1 118.5(3) . .
N1 C2 C3 124.3(5) . .
N1 C2 H2 117.9 . .
C3 C2 H2 117.9 . .
C4 C3 C2 118.7(5) . .
C4 C3 H3 120.6 . .
C2 C3 H3 120.6 . .
C3 C4 N7 125.5(4) . .
C3 C4 C5 117.4(4) . .
N7 C4 C5 117.1(4) . .
C6 C5 C4 119.6(5) . .
C6 C5 H5 120.2 . .
C4 C5 H5 120.2 . .
N1 C6 C5 124.0(5) . .
N1 C6 H6 118.0 . .
C5 C6 H6 118.0 . .
C4 N7 C8 125.9(4) . .
C4 N7 H7 117.1 . .
C8 N7 H7 117.1 . .
O9 C8 N10 124.8(5) . .
O9 C8 N7 123.9(5) . .
N10 C8 N7 111.3(4) . .
C8 N10 C11 127.0(4) . .
C8 N10 H10 116.5 . .
C11 N10 H10 116.5 . .
C16 C11 N10 118.3(5) . .
C16 C11 C12 116.8(5) . .
N10 C11 C12 124.9(4) . .
C13 C12 C11 118.8(5) . .
C13 C12 H12 120.6 . .
C11 C12 H12 120.6 . .
N14 C13 C12 124.2(5) . .
N14 C13 H13 117.9 . .
C12 C13 H13 117.9 . .
C13 N14 C15 116.7(4) . .
N14 C15 C16 124.0(5) . .
N14 C15 H15 118.0 . .
C16 C15 H15 118.0 . .
C15 C16 C11 119.5(5) . .
C15 C16 H16 120.2 . .
C11 C16 H16 120.2 . .
Cd1 O17 H17B 109.5 . .
Cd1 O17 H17A 118(4) . .
H17B O17 H17A 115.0 . .
N19 O18 Cd1 154.8(3) . .
O20 N19 O18 122.5(4) . .
O20 N19 O21 119.6(4) . .
O18 N19 O21 117.9(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O17 2.254(4) 2_556
Cd1 O17 2.254(4) .
Cd1 N1 2.282(4) 2_556
Cd1 N1 2.282(4) .
Cd1 O18 2.486(4) 2_556
Cd1 O18 2.486(4) .
N1 C2 1.336(6) .
N1 C6 1.338(7) .
C2 C3 1.388(7) .
C2 H2 0.9300 .
C3 C4 1.380(7) .
C3 H3 0.9300 .
C4 N7 1.386(6) .
C4 C5 1.394(7) .
C5 C6 1.368(7) .
C5 H5 0.9300 .
C6 H6 0.9300 .
N7 C8 1.386(6) .
N7 H7 0.8600 .
C8 O9 1.198(6) .
C8 N10 1.371(6) .
N10 C11 1.395(6) .
N10 H10 0.8600 .
C11 C16 1.389(7) .
C11 C12 1.397(7) .
C12 C13 1.380(7) .
C12 H12 0.9300 .
C13 N14 1.323(7) .
C13 H13 0.9300 .
N14 C15 1.328(7) .
C15 C16 1.372(8) .
C15 H15 0.9300 .
C16 H16 0.9300 .
O17 H17B 0.8200 .
O17 H17A 0.78(3) .
O18 N19 1.245(6) .
N19 O20 1.222(6) .
N19 O21 1.259(5) .
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
O17 H17B N14 0.82 1.89 2.712(5) 176.0 1_446
O17 H17A O21 0.78(3) 2.05(4) 2.827(6) 174(5) 1_655
N10 H10 O21 0.86 2.06 2.905(6) 166.5 2
N7 H7 O20 0.86 2.10 2.949(6) 171.4 2
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168345059
