#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:12:01 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179561 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/30/4503099.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_4503099
loop_
_publ_author_name
'Prasad, T. K.'
'Rajasekharan, M. V.'
_publ_section_title
;
 Solvent Dependent Crystallization of Isomeric Chain Coordination Polymers
 in the Ce-Zn/Cd-dipic System
;
_journal_issue                   4
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1346
_journal_paper_doi               10.1021/cg070349z
_journal_volume                  8
_journal_year                    2008
_chemical_formula_moiety         'C23 H21 Ce N3 O16 Zn, 3(H2 O)'
_chemical_formula_sum            'C23 H27 Ce N3 O19 Zn'
_chemical_formula_weight         854.97
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.1090(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.0594(6)
_cell_length_b                   21.8172(12)
_cell_length_c                   14.6047(8)
_cell_measurement_reflns_used    6676
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.35
_cell_volume                     3009.9(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP-3 for windows'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_sigmaI/netI    0.0262
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17165
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    2.381
_exptl_absorpt_correction_T_max  0.405
_exptl_absorpt_correction_T_min  0.336
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.887
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.38
_refine_diff_density_max         5.755
_refine_diff_density_min         -2.398
_refine_diff_density_rms         0.215
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         3616
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0575
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0802P)²+57.3585P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1481
_refine_ls_wR_factor_ref         0.1490
_reflns_number_gt                3521
_reflns_number_total             3616
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg070349z-file003.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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      C2/c
_cod_database_code               4503099
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ce Ce 0.5000 0.112321(16) 0.7500 0.01395(14) Uani 1 2 d S . .
Zn Zn 0.0000 0.0000 0.5000 0.0453(4) Uani 1 2 d S . .
C11 C 0.2989(5) 0.1517(3) 0.5182(4) 0.0217(10) Uani 1 1 d . B .
C12 C 0.2550(6) 0.1805(3) 0.4282(4) 0.0276(12) Uani 1 1 d . . .
H12 H 0.1664 0.1706 0.3803 0.033 Uiso 1 1 calc R . .
C13 C 0.3423(7) 0.2240(3) 0.4094(4) 0.0283(12) Uani 1 1 d . . .
H13 H 0.3136 0.2444 0.3482 0.034 Uiso 1 1 calc R . .
C14 C 0.4716(6) 0.2380(2) 0.4798(4) 0.0230(10) Uani 1 1 d . . .
H14 H 0.5343 0.2667 0.4673 0.028 Uiso 1 1 calc R . .
C15 C 0.5065(5) 0.2082(2) 0.5697(3) 0.0167(9) Uani 1 1 d . . .
C16 C 0.6429(5) 0.2183(2) 0.6543(4) 0.0187(9) Uani 1 1 d . . .
C17 C 0.2214(6) 0.1017(3) 0.5485(4) 0.0290(13) Uani 1 1 d . . .
C21 C 0.5879(15) -0.0340(5) 0.7247(13) 0.026(3) Uani 0.491(17) 1 d P . -1
C22 C 0.6094(19) -0.0965(6) 0.7375(15) 0.048(5) Uani 0.491(17) 1 d P . -1
H22 H 0.6559 -0.1180 0.7025 0.058 Uiso 0.491(17) 1 d PR . -1
C23 C 0.566(2) -0.1258(7) 0.8072(17) 0.064(6) Uani 0.509(17) 1 d P . -1
H23 H 0.5788 -0.1678 0.8172 0.077 Uiso 0.509(17) 1 d PR . -1
C24 C 0.5021(19) -0.0912(6) 0.8609(15) 0.051(5) Uani 0.509(17) 1 d P . -1
H24 H 0.4756 -0.1088 0.9101 0.061 Uiso 0.509(17) 1 d PR . -1
C25 C 0.4740(16) -0.0301(5) 0.8355(14) 0.030(4) Uani 0.509(17) 1 d P . -1
C26 C 0.3813(10) 0.0072(3) 0.8652(10) 0.070(4) Uani 1 1 d . . .
C31A C 0.231(3) -0.1110(11) 0.537(2) 0.114(10) Uiso 0.69(3) 1 d P A 1
H31A H 0.2574 -0.1280 0.4837 0.171 Uiso 0.69(3) 1 calc PR A 1
H31B H 0.1538 -0.1350 0.5452 0.171 Uiso 0.69(3) 1 calc PR A 1
H31C H 0.3135 -0.1126 0.5977 0.171 Uiso 0.69(3) 1 calc PR A 1
C31B C 0.155(2) -0.1035(9) 0.4673(15) 0.027(6) Uiso 0.31(3) 1 d P A 2
H31D H 0.2493 -0.1177 0.4704 0.040 Uiso 0.31(3) 1 calc PR A 2
H31E H 0.0866 -0.1122 0.4026 0.040 Uiso 0.31(3) 1 calc PR A 2
H31F H 0.1275 -0.1247 0.5170 0.040 Uiso 0.31(3) 1 calc PR A 2
N11 N 0.4219(4) 0.16639(19) 0.5877(3) 0.0159(8) Uani 1 1 d . . .
N31 N 0.5000 -0.0021(4) 0.7500 0.069(4) Uani 1 2 d S . .
O11 O 0.2832(4) 0.0804(2) 0.6337(3) 0.0278(9) Uani 1 1 d . B .
O12 O 0.1061(5) 0.0833(3) 0.4900(4) 0.0449(14) Uani 1 1 d . B .
O13 O 0.6495(4) 0.18830(16) 0.7324(2) 0.0173(7) Uani 1 1 d . . .
O14 O 0.7352(5) 0.2520(2) 0.6459(3) 0.0329(10) Uani 1 1 d . . .
O21 O 0.3882(4) 0.06472(19) 0.8501(3) 0.0272(9) Uani 1 1 d . . .
O22A O 0.353(2) -0.0095(10) 0.948(3) 0.024(6) Uani 0.43(7) 1 d P . 1
O22B O 0.308(3) -0.0218(8) 0.900(3) 0.042(8) Uani 0.57(7) 1 d P . 2
O32A O 0.0612(9) 0.0146(4) 0.6428(6) 0.027(3) Uiso 0.54(2) 1 d P B 1
H32A H 0.0385 -0.0140 0.6660 0.035 Uiso 0.54(2) 1 d PR B 1
H32B H 0.0146 0.0417 0.6619 0.035 Uiso 0.54(2) 1 d PR B 1
O32B O 0.0932(10) -0.0169(6) 0.6590(7) 0.030(3) Uiso 0.46(2) 1 d P B 2
H32C H 0.0697 -0.0402 0.6764 0.039 Uiso 0.46(2) 1 d PR B 2
H32D H 0.0658 0.0198 0.6723 0.039 Uiso 0.46(2) 1 d PR B 2
O31A O 0.1911(15) -0.0543(6) 0.5178(13) 0.035(3) Uiso 0.51(4) 1 d P A 1
H31G H 0.2563 -0.0361 0.5037 0.045 Uiso 0.51(4) 1 d PR A 1
O31B O 0.1597(15) -0.0422(6) 0.4839(14) 0.035(4) Uiso 0.49(4) 1 d P A 2
H31H H 0.1802 -0.0199 0.4505 0.045 Uiso 0.49(4) 1 d PR A 2
O1W O 0.14263(16) 0.0860(10) 0.7893(15) 0.224(9) Uiso 1 1 d D C -1
H1A H 0.1418 0.1208 0.7930 0.291 Uiso 1 1 d R C -1
H1B H 0.1869 0.0787 0.7500 0.291 Uiso 1 1 d R C -1
O2W O 0.0000 0.1975(8) 0.7500 0.116(5) Uiso 1 2 d S . .
H2A H 0.0700 0.2200 0.7856 0.151 Uiso 1 1 d R . .
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'
Ce Ce -0.2486 2.6331 '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'
Zn Zn 0.2839 1.4301 '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
O13 Ce O13 88.35(18) . 2_656 ?
O13 Ce O11 79.41(14) . 2_656 ?
O13 Ce O11 127.35(14) 2_656 2_656 ?
O13 Ce O11 127.35(14) . . ?
O13 Ce O11 79.41(14) 2_656 . ?
O11 Ce O11 145.7(2) 2_656 . ?
O13 Ce O21 77.32(13) . 2_656 ?
O13 Ce O21 148.02(15) 2_656 2_656 ?
O11 Ce O21 78.33(15) 2_656 2_656 ?
O11 Ce O21 86.78(14) . 2_656 ?
O13 Ce O21 148.02(15) . . ?
O13 Ce O21 77.32(13) 2_656 . ?
O11 Ce O21 86.78(14) 2_656 . ?
O11 Ce O21 78.33(15) . . ?
O21 Ce O21 128.0(2) 2_656 . ?
O13 Ce N31 135.82(9) . . ?
O13 Ce N31 135.82(9) 2_656 . ?
O11 Ce N31 72.85(11) 2_656 . ?
O11 Ce N31 72.85(11) . . ?
O21 Ce N31 64.00(10) 2_656 . ?
O21 Ce N31 64.00(10) . . ?
O13 Ce N11 76.38(13) . 2_656 ?
O13 Ce N11 64.14(13) 2_656 2_656 ?
O11 Ce N11 63.21(14) 2_656 2_656 ?
O11 Ce N11 136.62(13) . 2_656 ?
O21 Ce N11 136.49(14) 2_656 2_656 ?
O21 Ce N11 71.65(15) . 2_656 ?
N31 Ce N11 117.92(9) . 2_656 ?
O13 Ce N11 64.14(13) . . ?
O13 Ce N11 76.38(13) 2_656 . ?
O11 Ce N11 136.62(13) 2_656 . ?
O11 Ce N11 63.21(14) . . ?
O21 Ce N11 71.65(15) 2_656 . ?
O21 Ce N11 136.49(14) . . ?
N31 Ce N11 117.92(9) . . ?
N11 Ce N11 124.17(19) 2_656 . ?
O31B Zn O31B 180.0(11) 5_556 . y
O31B Zn O32A 76.5(6) 5_556 . y
O31B Zn O32A 103.5(6) . . y
O31B Zn O32A 103.5(6) 5_556 5_556 y
O31B Zn O32A 76.5(6) . 5_556 y
O32A Zn O32A 180.000(1) . 5_556 y
O31B Zn O12 93.4(4) 5_556 . y
O31B Zn O12 86.6(4) . . y
O32A Zn O12 87.4(3) . . y
O32A Zn O12 92.6(3) 5_556 . y
O31B Zn O12 86.6(4) 5_556 5_556 y
O31B Zn O12 93.4(4) . 5_556 y
O32A Zn O12 92.6(3) . 5_556 y
O32A Zn O12 87.4(3) 5_556 5_556 y
O12 Zn O12 180.00(18) . 5_556 y
O31B Zn O31A 13.6(4) 5_556 5_556 y
O31B Zn O31A 166.4(4) . 5_556 y
O32A Zn O31A 88.9(5) . 5_556 y
O32A Zn O31A 91.1(5) 5_556 5_556 y
O12 Zn O31A 88.3(3) . 5_556 y
O12 Zn O31A 91.7(3) 5_556 5_556 y
O31B Zn O31A 166.4(4) 5_556 . y
O31B Zn O31A 13.6(4) . . y
O32A Zn O31A 91.1(5) . . y
O32A Zn O31A 88.9(5) 5_556 . y
O12 Zn O31A 91.7(3) . . y
O12 Zn O31A 88.3(3) 5_556 . y
O31A Zn O31A 180.000(1) 5_556 . y
O31B Zn O32B 91.3(7) 5_556 . y
O31B Zn O32B 88.7(7) . . y
O32A Zn O32B 19.9(3) . . y
O32A Zn O32B 160.1(3) 5_556 . y
O12 Zn O32B 99.9(3) . . y
O12 Zn O32B 80.1(3) 5_556 . y
O31A Zn O32B 104.6(5) 5_556 . y
O31A Zn O32B 75.4(5) . . y
O31B Zn O32B 88.7(7) 5_556 5_556 y
O31B Zn O32B 91.3(7) . 5_556 y
O32A Zn O32B 160.1(3) . 5_556 y
O32A Zn O32B 19.9(3) 5_556 5_556 y
O12 Zn O32B 80.1(3) . 5_556 y
O12 Zn O32B 99.9(3) 5_556 5_556 y
O31A Zn O32B 75.4(5) 5_556 5_556 y
O31A Zn O32B 104.6(5) . 5_556 y
O32B Zn O32B 180.000(1) . 5_556 y
N11 C11 C12 121.3(5) . . ?
N11 C11 C17 112.9(5) . . ?
C12 C11 C17 125.8(5) . . ?
C13 C12 C11 118.9(5) . . ?
C12 C13 C14 120.1(5) . . ?
C13 C14 C15 117.5(5) . . ?
N11 C15 C14 122.2(5) . . ?
N11 C15 C16 113.5(4) . . ?
C14 C15 C16 124.3(5) . . ?
O14 C16 O13 125.5(5) . . ?
O14 C16 C15 120.7(5) . . ?
O13 C16 C15 113.7(4) . . ?
O12 C17 O11 125.3(6) . . ?
O12 C17 C11 119.3(6) . . ?
O11 C17 C11 115.4(5) . . ?
N31 C21 C22 126.2(11) . . ?
N31 C21 C26 105.3(9) . 2_656 ?
C22 C21 C26 124.2(11) . 2_656 ?
C21 C22 C23 118.5(13) . . ?
C22 C23 C24 118.9(13) . . ?
C25 C24 C23 117.4(14) . . ?
C24 C25 C26 124.5(11) . . ?
C24 C25 N31 122.7(12) . . ?
C26 C25 N31 110.2(9) . . ?
O22B C26 O21 131.6(9) . . ?
O22B C26 O22A 32.4(11) . . ?
O21 C26 O22A 116.6(14) . . ?
O22B C26 C25 112.8(10) . . ?
O21 C26 C25 115.6(7) . . ?
O22A C26 C25 118.2(10) . . ?
O22B C26 C21 110.2(19) . 2_656 ?
O21 C26 C21 110.5(8) . 2_656 ?
O22A C26 C21 132.9(13) . 2_656 ?
C25 C26 C21 31.4(7) . 2_656 ?
C15 N11 C11 119.9(5) . . ?
C15 N11 Ce 119.5(3) . . ?
C11 N11 Ce 120.6(4) . . ?
C21 N31 C21 113.9(12) 2_656 . ?
C21 N31 C25 110.9(8) 2_656 2_656 ?
C21 N31 C25 36.4(8) . 2_656 ?
C21 N31 C25 36.4(8) 2_656 . ?
C21 N31 C25 110.9(8) . . ?
C25 N31 C25 131.6(12) 2_656 . ?
C21 N31 Ce 123.1(6) 2_656 . ?
C21 N31 Ce 123.1(6) . . ?
C25 N31 Ce 114.2(6) 2_656 . ?
C25 N31 Ce 114.2(6) . . ?
C17 O11 Ce 128.0(4) . . ?
C17 O12 Zn 126.6(5) . . ?
C16 O13 Ce 128.4(3) . . ?
C26 O21 Ce 126.9(5) . . ?
C31A O31A Zn 137.1(15) . . ?
C31B O31B Zn 120.9(11) . . ?
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
Ce O13 2.311(3) . y
Ce O13 2.311(3) 2_656 y
Ce O11 2.362(4) 2_656 y
Ce O11 2.362(4) . y
Ce O21 2.369(4) 2_656 y
Ce O21 2.369(4) . y
Ce N31 2.495(8) . y
Ce N11 2.519(4) 2_656 y
Ce N11 2.519(4) . y
Zn O31B 1.935(12) 5_556 y
Zn O31B 1.935(12) . y
Zn O32A 1.987(8) . y
Zn O32A 1.987(8) 5_556 y
Zn O12 2.137(6) . y
Zn O12 2.137(6) 5_556 y
Zn O31A 2.196(14) 5_556 y
Zn O31A 2.196(14) . y
Zn O32B 2.217(10) . y
Zn O32B 2.217(10) 5_556 y
C11 N11 1.342(6) . ?
C11 C12 1.384(8) . ?
C11 C17 1.494(8) . ?
C12 C13 1.384(10) . ?
C13 C14 1.386(8) . ?
C14 C15 1.398(7) . ?
C15 N11 1.333(6) . ?
C15 C16 1.515(7) . ?
C16 O14 1.224(7) . ?
C16 O13 1.296(6) . ?
C17 O12 1.248(7) . ?
C17 O11 1.272(8) . ?
C21 N31 1.276(12) . ?
C21 C22 1.384(17) . ?
C21 C26 1.704(18) 2_656 ?
C22 C23 1.39(2) . ?
C23 C24 1.40(2) . ?
C24 C25 1.386(17) . ?
C25 C26 1.413(13) . ?
C25 N31 1.493(14) . ?
C26 O22B 1.203(12) . ?
C26 O21 1.281(8) . ?
C26 O22A 1.38(2) . ?
C26 C21 1.704(18) 2_656 ?
C31A O31A 1.30(3) . ?
C31B O31B 1.36(2) . ?
N31 C21 1.276(12) 2_656 ?
N31 C25 1.493(14) 2_656 ?
