#------------------------------------------------------------------------------
#$Date: 2021-06-07 12:37:21 +0300 (Mon, 07 Jun 2021) $
#$Revision: 266219 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/31/1563189.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_1563189
loop_
_publ_author_name
'Li, Xing'
'Bing, Yue'
'Zha, Mei-Qin'
'Wang, Dong-Jie'
'Han, Lei'
'Cao, Rong'
_publ_section_title
;
 Di-, tri-, tetranuclear clusters and polymeric cadmium compounds:
 Syntheses, structures and fluorescent properties with various linking
 fashions and high stability of orotates under the condition of strong
 bases
;
_journal_issue                   8
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              1963
_journal_page_last               1971
_journal_paper_doi               10.1016/j.jssc.2011.05.031
_journal_volume                  184
_journal_year                    2011
_chemical_formula_sum            'C44 H52 Cd2 N12 O28'
_chemical_formula_weight         1421.78
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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                73.082(2)
_cell_angle_beta                 81.100(2)
_cell_angle_gamma                78.073(2)
_cell_formula_units_Z            1
_cell_length_a                   9.5220(3)
_cell_length_b                   11.8790(3)
_cell_length_c                   12.6141(3)
_cell_measurement_reflns_used    8191
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      3.85
_cell_volume                     1328.75(6)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0196
_diffrn_reflns_av_sigmaI/netI    0.0344
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8191
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.85
_exptl_absorpt_coefficient_mu    0.906
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.777
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       columnar
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.811
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     404
_refine_ls_number_reflns         4563
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.159
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0325
_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)+(0.0514P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0886
_refine_ls_wR_factor_ref         0.0902
_reflns_number_gt                4041
_reflns_number_total             4563
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2011-184-1963.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_H-M      'P-1 '
_cod_database_code               1563189
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.16052(2) 0.37505(2) 0.195153(18) 0.02767(11) Uani 1 1 d . . .
O5 O 0.3509(3) 0.4295(2) 0.04435(19) 0.0376(6) Uani 1 1 d . . .
O6 O 0.1734(3) 0.3738(2) -0.00992(19) 0.0380(6) Uani 1 1 d . . .
O14 O 0.0368(3) 0.5639(3) 0.1574(2) 0.0443(6) Uani 1 1 d D . .
O8 O 0.6846(3) 0.5445(3) -0.2766(2) 0.0460(7) Uani 1 1 d . . .
O7 O 0.3560(3) 0.4262(3) -0.42408(19) 0.0414(6) Uani 1 1 d . . .
O13 O 0.2888(3) 0.1871(3) 0.2280(3) 0.0486(7) Uani 1 1 d D . .
N5 N 0.0532(3) 0.3406(2) 0.3823(2) 0.0278(6) Uani 1 1 d . . .
N1 N 0.4962(3) 0.4729(3) -0.1603(2) 0.0280(6) Uani 1 1 d . . .
H1A H 0.5282 0.4829 -0.1024 0.034 Uiso 1 1 calc R . .
N6 N -0.0606(3) 0.3068(3) 0.2089(2) 0.0302(6) Uani 1 1 d . . .
N2 N 0.5205(3) 0.4807(3) -0.3460(2) 0.0287(6) Uani 1 1 d . . .
H2A H 0.5708 0.4969 -0.4117 0.034 Uiso 1 1 calc R . .
C3 C 0.3201(4) 0.4083(3) -0.2299(3) 0.0296(8) Uani 1 1 d . . .
H3 H 0.2345 0.3751 -0.2179 0.035 Uiso 1 1 calc R . .
C2 C 0.3699(3) 0.4286(3) -0.1447(3) 0.0238(7) Uani 1 1 d . . .
C1 C 0.2924(3) 0.4096(3) -0.0287(3) 0.0258(7) Uani 1 1 d . . .
C22 C -0.0798(3) 0.3081(3) 0.4014(3) 0.0267(7) Uani 1 1 d . . .
C4 C 0.3959(3) 0.4365(3) -0.3398(3) 0.0279(7) Uani 1 1 d . . .
C5 C 0.5738(3) 0.5019(3) -0.2611(3) 0.0273(7) Uani 1 1 d . . .
C18 C -0.3305(4) 0.2400(3) 0.2386(3) 0.0405(9) Uani 1 1 d . . .
H18A H -0.4227 0.2175 0.2478 0.049 Uiso 1 1 calc R . .
C21 C -0.1388(3) 0.2901(3) 0.3102(3) 0.0257(7) Uani 1 1 d . . .
C14 C -0.1596(4) 0.2909(3) 0.5066(3) 0.0323(8) Uani 1 1 d . . .
C17 C -0.2761(4) 0.2555(3) 0.3282(3) 0.0329(8) Uani 1 1 d . . .
C13 C -0.1003(4) 0.3114(3) 0.5923(3) 0.0385(9) Uani 1 1 d . . .
H13A H -0.1521 0.3024 0.6641 0.046 Uiso 1 1 calc R . .
C20 C -0.1159(4) 0.2888(4) 0.1266(3) 0.0407(9) Uani 1 1 d . . .
H20A H -0.0604 0.2979 0.0562 0.049 Uiso 1 1 calc R . .
C16 C -0.3527(4) 0.2377(4) 0.4368(3) 0.0429(10) Uani 1 1 d . . .
H16A H -0.4445 0.2139 0.4492 0.051 Uiso 1 1 calc R . .
C11 C 0.1059(4) 0.3572(3) 0.4673(3) 0.0331(8) Uani 1 1 d . . .
H11A H 0.1989 0.3788 0.4552 0.040 Uiso 1 1 calc R . .
C15 C -0.2967(4) 0.2543(4) 0.5226(3) 0.0425(9) Uani 1 1 d . . .
H15A H -0.3494 0.2413 0.5942 0.051 Uiso 1 1 calc R . .
C12 C 0.0322(4) 0.3445(3) 0.5725(3) 0.0382(9) Uani 1 1 d . . .
H12A H 0.0735 0.3587 0.6303 0.046 Uiso 1 1 calc R . .
C19 C -0.2518(4) 0.2570(4) 0.1377(3) 0.0429(9) Uani 1 1 d . . .
H19A H -0.2885 0.2475 0.0755 0.052 Uiso 1 1 calc R . .
O11 O -0.0516(3) -0.0113(3) 0.6352(2) 0.0504(7) Uani 1 1 d . . .
O12 O 0.3621(3) 0.1060(3) 0.4470(2) 0.0502(7) Uani 1 1 d . . .
O9 O 0.3673(3) 0.0932(3) 0.8624(3) 0.0644(9) Uani 1 1 d . . .
O10 O 0.1320(4) 0.1026(4) 0.9067(3) 0.0731(10) Uani 1 1 d . . .
N4 N 0.1564(3) 0.0461(3) 0.5440(2) 0.0359(7) Uani 1 1 d . . .
H4A H 0.1325 0.0366 0.4829 0.043 Uiso 1 1 calc R . .
N3 N 0.3206(4) 0.0944(4) 0.6406(3) 0.0641(11) Uani 1 1 d . . .
H3A H 0.4036 0.1138 0.6445 0.077 Uiso 1 1 calc R . .
C8 C 0.0986(3) 0.0408(3) 0.7278(3) 0.0244(7) Uani 1 1 d . . .
H8A H 0.0328 0.0287 0.7933 0.029 Uiso 1 1 calc R . .
C7 C 0.2251(4) 0.0751(3) 0.7322(3) 0.0380(9) Uani 1 1 d . . .
C9 C 0.0617(4) 0.0229(3) 0.6354(3) 0.0347(8) Uani 1 1 d . . .
C6 C 0.2432(5) 0.0910(4) 0.8442(3) 0.0475(10) Uani 1 1 d . . .
C10 C 0.2881(4) 0.0833(3) 0.5357(3) 0.0375(9) Uani 1 1 d . . .
O1 O 0.4649(4) 0.1325(3) 0.0545(3) 0.0728(10) Uani 1 1 d . . .
O3 O 0.1527(5) 0.7613(3) 0.1150(3) 0.0797(11) Uani 1 1 d . . .
O4 O 0.3604(4) 0.8314(4) 0.2009(3) 0.0947(13) Uani 1 1 d . . .
O2 O 0.1431(3) 0.0313(3) 0.1281(3) 0.0648(9) Uani 1 1 d . . .
H14A H 0.082(3) 0.620(2) 0.148(3) 0.025(10) Uiso 1 1 d D . .
H13B H 0.353(4) 0.183(4) 0.170(3) 0.073(16) Uiso 1 1 d D . .
H14B H -0.033(4) 0.578(4) 0.115(4) 0.078(17) Uiso 1 1 d D . .
H13C H 0.290(10) 0.187(9) 0.299(3) 0.22(5) 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
O14 Cd1 O13 178.26(10) . .
O14 Cd1 N6 88.39(10) . .
O13 Cd1 N6 92.51(11) . .
O14 Cd1 N5 89.66(10) . .
O13 Cd1 N5 92.04(10) . .
N6 Cd1 N5 70.67(9) . .
O14 Cd1 O8 83.55(11) . 2_665
O13 Cd1 O8 96.43(11) . 2_665
N6 Cd1 O8 148.41(9) . 2_665
N5 Cd1 O8 78.77(9) . 2_665
O14 Cd1 O5 92.22(10) . .
O13 Cd1 O5 86.09(10) . .
N6 Cd1 O5 134.85(9) . .
N5 Cd1 O5 154.45(9) . .
O8 Cd1 O5 76.13(8) 2_665 .
O14 Cd1 O6 91.09(9) . .
O13 Cd1 O6 87.54(10) . .
N6 Cd1 O6 82.98(8) . .
N5 Cd1 O6 153.61(9) . .
O8 Cd1 O6 127.52(8) 2_665 .
O5 Cd1 O6 51.87(7) . .
C1 O5 Cd1 95.4(2) . .
C1 O6 Cd1 89.54(19) . .
Cd1 O14 H14A 119(2) . .
Cd1 O14 H14B 115(3) . .
H14A O14 H14B 116(4) . .
C5 O8 Cd1 145.3(2) . 2_665
Cd1 O13 H13B 109(3) . .
Cd1 O13 H13C 89(6) . .
H13B O13 H13C 137(7) . .
C11 N5 C22 117.6(3) . .
C11 N5 Cd1 126.4(2) . .
C22 N5 Cd1 115.9(2) . .
C5 N1 C2 122.9(3) . .
C5 N1 H1A 118.6 . .
C2 N1 H1A 118.6 . .
C20 N6 C21 117.9(3) . .
C20 N6 Cd1 126.0(2) . .
C21 N6 Cd1 116.0(2) . .
C5 N2 C4 126.6(3) . .
C5 N2 H2A 116.7 . .
C4 N2 H2A 116.7 . .
C2 C3 C4 120.2(3) . .
C2 C3 H3 119.9 . .
C4 C3 H3 119.9 . .
C3 C2 N1 120.4(3) . .
C3 C2 C1 123.9(3) . .
N1 C2 C1 115.7(3) . .
O5 C1 O6 123.2(3) . .
O5 C1 C2 118.0(3) . .
O6 C1 C2 118.8(3) . .
N5 C22 C14 122.3(3) . .
N5 C22 C21 118.4(3) . .
C14 C22 C21 119.3(3) . .
O7 C4 N2 120.3(3) . .
O7 C4 C3 125.3(3) . .
N2 C4 C3 114.4(3) . .
O8 C5 N1 123.4(3) . .
O8 C5 N2 121.2(3) . .
N1 C5 N2 115.4(3) . .
C19 C18 C17 119.8(3) . .
C19 C18 H18A 120.1 . .
C17 C18 H18A 120.1 . .
N6 C21 C17 121.8(3) . .
N6 C21 C22 118.8(3) . .
C17 C21 C22 119.4(3) . .
C13 C14 C22 117.7(3) . .
C13 C14 C15 122.3(3) . .
C22 C14 C15 120.0(3) . .
C18 C17 C21 118.0(3) . .
C18 C17 C16 122.6(3) . .
C21 C17 C16 119.3(3) . .
C12 C13 C14 119.7(3) . .
C12 C13 H13A 120.2 . .
C14 C13 H13A 120.2 . .
N6 C20 C19 123.4(4) . .
N6 C20 H20A 118.3 . .
C19 C20 H20A 118.3 . .
C15 C16 C17 121.2(3) . .
C15 C16 H16A 119.4 . .
C17 C16 H16A 119.4 . .
N5 C11 C12 123.3(3) . .
N5 C11 H11A 118.3 . .
C12 C11 H11A 118.3 . .
C16 C15 C14 120.8(3) . .
C16 C15 H15A 119.6 . .
C14 C15 H15A 119.6 . .
C13 C12 C11 119.3(3) . .
C13 C12 H12A 120.3 . .
C11 C12 H12A 120.3 . .
C18 C19 C20 119.0(4) . .
C18 C19 H19A 120.5 . .
C20 C19 H19A 120.5 . .
C9 N4 C10 127.1(3) . .
C9 N4 H4A 116.4 . .
C10 N4 H4A 116.4 . .
C7 N3 C10 120.8(4) . .
C7 N3 H3A 119.6 . .
C10 N3 H3A 119.6 . .
C9 C8 C7 123.6(3) . .
C9 C8 H8A 118.2 . .
C7 C8 H8A 118.2 . .
N3 C7 C8 119.9(4) . .
N3 C7 C6 125.6(4) . .
C8 C7 C6 114.5(3) . .
O11 C9 N4 122.5(3) . .
O11 C9 C8 121.9(3) . .
N4 C9 C8 115.6(3) . .
O10 C6 O9 126.8(4) . .
O10 C6 C7 115.8(4) . .
O9 C6 C7 117.3(4) . .
O12 C10 N4 121.1(3) . .
O12 C10 N3 126.0(4) . .
N4 C10 N3 112.9(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O14 2.260(3) .
Cd1 O13 2.267(3) .
Cd1 N6 2.373(3) .
Cd1 N5 2.377(3) .
Cd1 O8 2.401(2) 2_665
Cd1 O5 2.455(2) .
Cd1 O6 2.575(2) .
O5 C1 1.247(4) .
O6 C1 1.257(4) .
O14 H14A 0.837(18) .
O14 H14B 0.88(2) .
O8 C5 1.228(4) .
O8 Cd1 2.401(2) 2_665
O7 C4 1.228(4) .
O13 H13B 0.885(19) .
O13 H13C 0.90(2) .
N5 C11 1.330(4) .
N5 C22 1.366(4) .
N1 C5 1.357(4) .
N1 C2 1.375(4) .
N1 H1A 0.8800 .
N6 C20 1.321(5) .
N6 C21 1.358(4) .
N2 C5 1.358(4) .
N2 C4 1.376(4) .
N2 H2A 0.8800 .
C3 C2 1.340(4) .
C3 C4 1.440(4) .
C3 H3 0.9500 .
C2 C1 1.510(4) .
C22 C14 1.404(5) .
C22 C21 1.443(5) .
C18 C19 1.356(5) .
C18 C17 1.387(5) .
C18 H18A 0.9500 .
C21 C17 1.416(5) .
C14 C13 1.395(5) .
C14 C15 1.428(5) .
C17 C16 1.428(5) .
C13 C12 1.364(5) .
C13 H13A 0.9500 .
C20 C19 1.397(5) .
C20 H20A 0.9500 .
C16 C15 1.356(6) .
C16 H16A 0.9500 .
C11 C12 1.384(5) .
C11 H11A 0.9500 .
C15 H15A 0.9500 .
C12 H12A 0.9500 .
C19 H19A 0.9500 .
O11 C9 1.230(4) .
O12 C10 1.217(4) .
O9 C6 1.246(5) .
O10 C6 1.227(5) .
N4 C9 1.347(4) .
N4 C10 1.393(5) .
N4 H4A 0.8800 .
N3 C7 1.350(5) .
N3 C10 1.453(6) .
N3 H3A 0.8800 .
C8 C9 1.352(5) .
C8 C7 1.363(5) .
C8 H8A 0.9500 .
C7 C6 1.517(6) .
