#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:31:19 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179533 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/02/4500266.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_4500266
loop_
_publ_author_name
'Li, Baiyan'
'Yang, Fen'
'Li, Guanghua'
'Liu, Dan'
'Zhou, Qi'
'Shi, Zhan'
'Feng, Shouhua'
_publ_section_title
;
 Construction of Coordination Polymers Based on Bent
 4-Amino-3,5-bis(3-carboxyphenyl)-1,2,4-triazole Ligand: Diverse
 Structural Topology and Photoluminescent and Magnetic Properties
;
_journal_issue                   5
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1475
_journal_paper_doi               10.1021/cg101335a
_journal_volume                  11
_journal_year                    2011
_chemical_formula_moiety         'C29 H24 Cd N6 O4'
_chemical_formula_sum            'C29 H24 Cd N6 O4'
_chemical_formula_weight         632.94
_chemical_melting_point          ?
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 110.577(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.7859(11)
_cell_length_b                   24.442(2)
_cell_length_c                   9.9888(8)
_cell_measurement_reflns_used    6693
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      1.85
_cell_volume                     2693.9(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0792
_diffrn_reflns_av_sigmaI/netI    0.0617
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            19383
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.85
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.858
_exptl_absorpt_correction_T_max  0.842
_exptl_absorpt_correction_T_min  0.828
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            clourless
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.682
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         6693
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0350
_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)+(0.0236P)²+1.1643P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0828
_refine_ls_wR_factor_ref         0.0919
_reflns_number_gt                5050
_reflns_number_total             6693
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg101335a_si_002.cif
_cod_data_source_block           compound-9
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4500266
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Cd1 Cd 0.290020(19) 0.043082(7) 0.62999(2) 0.03715(7) Uani 1 1 d .
O1 O 0.1611(2) 0.10407(11) 0.4302(3) 0.0705(7) Uani 1 1 d .
O2 O 0.3583(2) 0.10295(9) 0.4998(2) 0.0592(6) Uani 1 1 d .
O3 O 0.8105(2) 0.46020(8) -0.1253(3) 0.0526(5) Uani 1 1 d .
O4 O 0.6704(3) 0.46171(8) -0.0280(3) 0.0629(7) Uani 1 1 d .
N1 N 0.4772(2) 0.18792(9) 0.0662(3) 0.0456(6) Uani 1 1 d .
N2 N 0.5658(2) 0.20590(9) 0.0138(3) 0.0441(6) Uani 1 1 d .
N3 N 0.5241(2) 0.27319(8) 0.1341(2) 0.0310(4) Uani 1 1 d .
N4 N 0.5412(2) 0.32361(9) 0.2097(3) 0.0404(5) Uani 1 1 d D
N5 N 0.4867(2) 0.04048(10) 0.7939(3) 0.0462(6) Uani 1 1 d .
N6 N 1.1744(2) 0.07873(9) 0.7536(2) 0.0392(5) Uani 1 1 d .
C1 C 0.4531(3) 0.22870(10) 0.1378(3) 0.0349(5) Uani 1 1 d .
C2 C 0.5928(2) 0.25700(10) 0.0560(3) 0.0328(5) Uani 1 1 d .
C3 C 0.3538(2) 0.17867(10) 0.2822(3) 0.0337(5) Uani 1 1 d .
H3 H 0.4151 0.1526 0.3020 0.080 Uiso 1 1 calc .
C4 C 0.3582(2) 0.22576(10) 0.2036(3) 0.0339(5) Uani 1 1 d .
C5 C 0.2679(3) 0.26528(12) 0.1780(3) 0.0443(7) Uani 1 1 d .
H5 H 0.2723 0.2974 0.1300 0.080 Uiso 1 1 calc .
C6 C 0.1706(3) 0.25655(13) 0.2245(3) 0.0494(7) Uani 1 1 d .
H6 H 0.1095 0.2826 0.2058 0.080 Uiso 1 1 calc .
C7 C 0.1646(3) 0.20937(13) 0.2986(3) 0.0455(7) Uani 1 1 d .
H7 H 0.0984 0.2034 0.3268 0.080 Uiso 1 1 calc .
C8 C 0.2569(2) 0.17097(11) 0.3308(3) 0.0357(6) Uani 1 1 d .
C9 C 0.2569(3) 0.12204(12) 0.4239(3) 0.0410(6) Uani 1 1 d .
C10 C 0.6731(2) 0.34698(10) -0.0010(3) 0.0322(5) Uani 1 1 d .
H10 H 0.6143 0.3663 0.0217 0.080 Uiso 1 1 calc .
C11 C 0.7541(2) 0.37471(10) -0.0511(3) 0.0337(5) Uani 1 1 d .
C12 C 0.8428(3) 0.34664(12) -0.0846(3) 0.0477(7) Uani 1 1 d .
H12 H 0.8963 0.3654 -0.1178 0.080 Uiso 1 1 calc .
C13 C 0.8511(3) 0.28977(13) -0.0680(4) 0.0635(10) Uani 1 1 d .
H13 H 0.9106 0.2706 -0.0896 0.080 Uiso 1 1 calc .
C14 C 0.7703(3) 0.26193(12) -0.0192(4) 0.0560(8) Uani 1 1 d .
H14 H 0.7760 0.2241 -0.0091 0.080 Uiso 1 1 calc .
C15 C 0.6805(2) 0.28994(10) 0.0149(3) 0.0331(5) Uani 1 1 d .
C16 C 0.7437(3) 0.43596(11) -0.0697(3) 0.0349(5) Uani 1 1 d .
C17 C 0.5709(4) 0.0178(2) 0.7475(4) 0.0730(11) Uani 1 1 d .
H17 H 0.5449 0.0011 0.6582 0.080 Uiso 1 1 calc .
C18 C 0.6925(4) 0.01826(19) 0.8257(5) 0.0730(11) Uani 1 1 d .
H18 H 0.7464 0.0018 0.7889 0.080 Uiso 1 1 calc .
C19 C 0.7363(3) 0.04304(13) 0.9597(4) 0.0499(7) Uani 1 1 d .
C20 C 0.6504(3) 0.06608(16) 1.0071(3) 0.0559(8) Uani 1 1 d .
H20 H 0.6744 0.0833 1.0958 0.080 Uiso 1 1 calc .
C21 C 0.5288(3) 0.06369(15) 0.9237(3) 0.0523(8) Uani 1 1 d .
H21 H 0.4731 0.0790 0.9597 0.080 Uiso 1 1 calc .
C22 C 0.8705(3) 0.04688(17) 1.0486(4) 0.0673(11) Uani 1 1 d .
H22A H 0.8844 0.0290 1.1398 0.080 Uiso 1 1 calc .
H22B H 0.9158 0.0269 1.0000 0.080 Uiso 1 1 calc .
C23 C 0.9192(3) 0.10440(19) 1.0763(3) 0.0653(10) Uani 1 1 d .
H23A H 1.0019 0.1029 1.1434 0.080 Uiso 1 1 calc .
H23B H 0.8718 0.1247 1.1216 0.080 Uiso 1 1 calc .
C24 C 0.9181(3) 0.13534(13) 0.9451(4) 0.0535(8) Uani 1 1 d .
H24A H 0.8372 0.1333 0.8738 0.080 Uiso 1 1 calc .
H24B H 0.9352 0.1735 0.9704 0.080 Uiso 1 1 calc .
C25 C 1.0562(3) 0.06627(15) 0.6976(3) 0.0502(7) Uani 1 1 d .
H25 H 1.0294 0.0455 0.6143 0.080 Uiso 1 1 calc .
C26 C 0.9717(3) 0.08263(14) 0.7573(3) 0.0478(7) Uani 1 1 d .
H26 H 0.8912 0.0718 0.7157 0.080 Uiso 1 1 calc .
C27 C 1.0071(3) 0.11507(11) 0.8791(3) 0.0387(6) Uani 1 1 d .
C28 C 1.1298(3) 0.12778(14) 0.9372(3) 0.0539(8) Uani 1 1 d .
H28 H 1.1588 0.1486 1.0203 0.080 Uiso 1 1 calc .
C29 C 1.2090(3) 0.10974(13) 0.8726(3) 0.0500(7) Uani 1 1 d .
H29 H 1.2902 0.1195 0.9133 0.080 Uiso 1 1 calc .
H1A H 0.482(2) 0.3454(11) 0.170(3) 0.058(10) Uiso 1 1 d D
H1B H 0.545(3) 0.3175(14) 0.2956(16) 0.067(11) 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
O2 Cd1 N6 117.09(9) . 1_455
O2 Cd1 N5 87.39(8) . .
N6 Cd1 N5 105.32(8) 1_455 .
O2 Cd1 O3 145.18(8) . 2_645
N6 Cd1 O3 87.01(8) 1_455 2_645
N5 Cd1 O3 111.32(9) . 2_645
O2 Cd1 O4 97.57(8) . 2_645
N6 Cd1 O4 142.62(8) 1_455 2_645
N5 Cd1 O4 88.93(10) . 2_645
O3 Cd1 O4 55.65(8) 2_645 2_645
O2 Cd1 O1 53.62(8) . .
N6 Cd1 O1 84.00(8) 1_455 .
N5 Cd1 O1 138.38(8) . .
O3 Cd1 O1 109.59(8) 2_645 .
O4 Cd1 O1 108.18(9) 2_645 .
O2 Cd1 C16 123.45(8) . 2_645
N6 Cd1 C16 114.81(8) 1_455 2_645
N5 Cd1 C16 99.44(9) . 2_645
O3 Cd1 C16 27.96(7) 2_645 2_645
O4 Cd1 C16 27.82(7) 2_645 2_645
O1 Cd1 C16 113.42(9) . 2_645
O2 Cd1 C9 27.02(8) . .
N6 Cd1 C9 100.40(8) 1_455 .
N5 Cd1 C9 113.03(9) . .
O3 Cd1 C9 130.97(9) 2_645 .
O4 Cd1 C9 105.45(8) 2_645 .
O1 Cd1 C9 26.63(8) . .
C16 Cd1 C9 123.09(8) 2_645 .
C9 O1 Cd1 86.7(2) . .
C9 O2 Cd1 97.49(17) . .
C16 O3 Cd1 91.49(16) . 2_655
C16 O4 Cd1 90.89(16) . 2_655
C1 N1 N2 107.4(2) . .
C2 N2 N1 107.9(2) . .
C2 N3 C1 105.9(2) . .
C2 N3 N4 123.6(2) . .
C1 N3 N4 130.0(2) . .
N3 N4 H1A 111(2) . .
N3 N4 H1B 109(2) . .
H1A N4 H1B 108.6(16) . .
C21 N5 C17 116.0(3) . .
C21 N5 Cd1 127.5(2) . .
C17 N5 Cd1 116.2(2) . .
C25 N6 C29 116.3(2) . .
C25 N6 Cd1 114.43(18) . 1_655
C29 N6 Cd1 129.23(19) . 1_655
N1 C1 N3 109.5(2) . .
N1 C1 C4 123.0(2) . .
N3 C1 C4 127.4(2) . .
N2 C2 N3 109.4(2) . .
N2 C2 C15 122.7(2) . .
N3 C2 C15 127.9(2) . .
C8 C3 C4 119.9(2) . .
C8 C3 H3 120.0 . .
C4 C3 H3 120.0 . .
C5 C4 C3 119.6(2) . .
C5 C4 C1 122.1(2) . .
C3 C4 C1 118.0(2) . .
C4 C5 C6 119.8(3) . .
C4 C5 H5 120.1 . .
C6 C5 H5 120.1 . .
C7 C6 C5 120.5(3) . .
C7 C6 H6 119.8 . .
C5 C6 H6 119.8 . .
C6 C7 C8 120.3(3) . .
C6 C7 H7 119.8 . .
C8 C7 H7 119.8 . .
C7 C8 C3 119.8(2) . .
C7 C8 C9 120.5(2) . .
C3 C8 C9 119.6(3) . .
O1 C9 O2 122.0(3) . .
O1 C9 C8 120.7(3) . .
O2 C9 C8 117.2(2) . .
O1 C9 Cd1 66.63(17) . .
O2 C9 Cd1 55.49(14) . .
C8 C9 Cd1 169.63(19) . .
C11 C10 C15 119.9(2) . .
C11 C10 H10 120.0 . .
C15 C10 H10 120.0 . .
C12 C11 C10 120.9(2) . .
C12 C11 C16 119.8(2) . .
C10 C11 C16 119.3(2) . .
C11 C12 C13 119.3(3) . .
C11 C12 H12 120.3 . .
C13 C12 H12 120.3 . .
C14 C13 C12 120.0(3) . .
C14 C13 H13 120.0 . .
C12 C13 H13 120.0 . .
C13 C14 C15 121.0(3) . .
C13 C14 H14 119.5 . .
C15 C14 H14 119.5 . .
C14 C15 C10 118.8(2) . .
C14 C15 C2 117.6(2) . .
C10 C15 C2 123.5(2) . .
O4 C16 O3 121.4(2) . .
O4 C16 C11 119.5(2) . .
O3 C16 C11 119.0(2) . .
O4 C16 Cd1 61.30(14) . 2_655
O3 C16 Cd1 60.55(14) . 2_655
C11 C16 Cd1 174.18(19) . 2_655
N5 C17 C18 123.2(3) . .
N5 C17 H17 118.4 . .
C18 C17 H17 118.4 . .
C17 C18 C19 120.8(3) . .
C17 C18 H18 119.6 . .
C19 C18 H18 119.6 . .
C20 C19 C18 116.0(3) . .
C20 C19 C22 120.8(3) . .
C18 C19 C22 123.2(3) . .
C19 C20 C21 120.4(3) . .
C19 C20 H20 119.8 . .
C21 C20 H20 119.8 . .
N5 C21 C20 123.6(3) . .
N5 C21 H21 118.2 . .
C20 C21 H21 118.2 . .
C23 C22 C19 114.6(3) . .
C23 C22 H22A 108.6 . .
C19 C22 H22A 108.6 . .
C23 C22 H22B 108.6 . .
C19 C22 H22B 108.6 . .
H22A C22 H22B 107.6 . .
C22 C23 C24 114.9(3) . .
C22 C23 H23A 108.5 . .
C24 C23 H23A 108.5 . .
C22 C23 H23B 108.5 . .
C24 C23 H23B 108.5 . .
H23A C23 H23B 107.5 . .
C27 C24 C23 114.9(3) . .
C27 C24 H24A 108.5 . .
C23 C24 H24A 108.5 . .
C27 C24 H24B 108.5 . .
C23 C24 H24B 108.5 . .
H24A C24 H24B 107.5 . .
N6 C25 C26 123.6(3) . .
N6 C25 H25 118.2 . .
C26 C25 H25 118.2 . .
C25 C26 C27 120.1(3) . .
C25 C26 H26 120.0 . .
C27 C26 H26 120.0 . .
C26 C27 C28 116.2(3) . .
C26 C27 C24 122.1(3) . .
C28 C27 C24 121.7(3) . .
C29 C28 C27 120.5(3) . .
C29 C28 H28 119.7 . .
C27 C28 H28 119.7 . .
N6 C29 C28 123.2(3) . .
N6 C29 H29 118.4 . .
C28 C29 H29 118.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O2 2.284(2) .
Cd1 N6 2.307(2) 1_455
Cd1 N5 2.322(3) .
Cd1 O3 2.339(2) 2_645
Cd1 O4 2.355(2) 2_645
Cd1 O1 2.527(3) .
Cd1 C16 2.685(3) 2_645
Cd1 C9 2.748(3) .
O1 C9 1.234(3) .
O2 C9 1.259(4) .
O3 C16 1.259(3) .
O3 Cd1 2.339(2) 2_655
O4 C16 1.253(3) .
O4 Cd1 2.355(2) 2_655
N1 C1 1.315(3) .
N1 N2 1.393(3) .
N2 C2 1.321(3) .
N3 C2 1.366(3) .
N3 C1 1.381(3) .
N3 N4 1.422(3) .
N4 H1A 0.854(10) .
N4 H1B 0.856(10) .
N5 C21 1.341(4) .
N5 C17 1.352(4) .
N6 C25 1.342(4) .
N6 C29 1.346(4) .
N6 Cd1 2.307(2) 1_655
C1 C4 1.484(4) .
C2 C15 1.477(3) .
C3 C8 1.401(4) .
C3 C4 1.405(3) .
C3 H3 0.9300 .
C4 C5 1.393(4) .
C5 C6 1.396(4) .
C5 H5 0.9300 .
C6 C7 1.385(4) .
C6 H6 0.9300 .
C7 C8 1.386(4) .
C7 H7 0.9300 .
C8 C9 1.515(4) .
C10 C11 1.399(3) .
C10 C15 1.403(3) .
C10 H10 0.9300 .
C11 C12 1.387(4) .
C11 C16 1.508(4) .
C12 C13 1.399(4) .
C12 H12 0.9300 .
C13 C14 1.391(4) .
C13 H13 0.9300 .
C14 C15 1.399(4) .
C14 H14 0.9300 .
C16 Cd1 2.685(3) 2_655
C17 C18 1.370(6) .
C17 H17 0.9300 .
C18 C19 1.393(5) .
C18 H18 0.9300 .
C19 C20 1.380(4) .
C19 C22 1.520(5) .
C20 C21 1.383(5) .
C20 H20 0.9300 .
C21 H21 0.9300 .
C22 C23 1.507(6) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 C24 1.510(5) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 C27 1.505(4) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 C26 1.387(4) .
C25 H25 0.9300 .
C26 C27 1.388(4) .
C26 H26 0.9300 .
C27 C28 1.392(4) .
C28 C29 1.381(4) .
C28 H28 0.9300 .
C29 H29 0.9300 .
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
N4 H1A O2 0.854(10) 2.208(13) 3.014(4) 157(3) 4_565
N4 H1B N2 0.856(10) 2.183(10) 3.036(3) 174(3) 4_566
