#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:13:36 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180382 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/51/7205138.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_7205138
loop_
_publ_author_name
'Wang, Hailong'
'Wang, Kang'
'Sun, Daofeng'
'Ni, Zhong-Hai'
'Jiang, Jianzhuang'
_publ_section_title
;
 Synthesis, crystal structures, and luminescent properties of Cd(ii)
 coordination polymers assembled from asymmetric semi-rigid V-shaped
 multicarboxylate ligands
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              279
_journal_paper_doi               10.1039/c0ce00098a
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C50 H38 Cd3 N4 O18'
_chemical_formula_weight         1320.04
_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                 102.9680(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.8380(15)
_cell_length_b                   10.485(2)
_cell_length_c                   22.5800(10)
_cell_measurement_reflns_used    7929
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.58
_cell_measurement_theta_min      2.18
_cell_volume                     4807.6(10)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'XP (Sheldrick, 1998)'
_computing_publication_material  XP
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0191
_diffrn_reflns_av_sigmaI/netI    0.0227
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11619
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.01
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.398
_exptl_absorpt_correction_T_max  0.8502
_exptl_absorpt_correction_T_min  0.7870
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.824
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2616
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.555
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         4246
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0264
_refine_ls_R_factor_gt           0.0234
_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)+(0.0335P)²+5.8955P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0619
_refine_ls_wR_factor_ref         0.0635
_reflns_number_gt                3850
_reflns_number_total             4246
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00098A.TXT
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      c2/c
_cod_database_code               7205138
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
C1 C 0.02154(12) 0.1970(2) -0.02796(11) 0.0290(6) Uani 1 1 d . . .
C2 C 0.02178(13) 0.1598(3) -0.16233(11) 0.0296(6) Uani 1 1 d . . .
C3 C -0.01040(12) 0.2888(2) -0.07665(11) 0.0275(5) Uani 1 1 d . . .
C5 C -0.04683(12) 0.3530(2) -0.18161(11) 0.0290(5) Uani 1 1 d . . .
H5 H -0.0482 0.3398 -0.2226 0.035 Uiso 1 1 calc R . .
C6 C -0.07944(13) 0.4556(2) -0.16385(12) 0.0308(6) Uani 1 1 d . . .
C7 C -0.07705(15) 0.4789(3) -0.10331(13) 0.0403(7) Uani 1 1 d . . .
H7 H -0.0982 0.5495 -0.0915 0.048 Uiso 1 1 calc R . .
C8 C -0.04265(15) 0.3952(3) -0.06046(12) 0.0370(6) Uani 1 1 d . . .
H8 H -0.0410 0.4104 -0.0196 0.044 Uiso 1 1 calc R . .
C9 C -0.16464(13) 0.6056(2) -0.20137(12) 0.0292(6) Uani 1 1 d . . .
C10 C -0.21998(15) 0.5467(3) -0.19058(13) 0.0399(7) Uani 1 1 d . . .
H10 H -0.2199 0.4591 -0.1841 0.048 Uiso 1 1 calc R . .
C11 C -0.27561(15) 0.6175(3) -0.18937(14) 0.0447(7) Uani 1 1 d . . .
H11 H -0.3131 0.5775 -0.1824 0.054 Uiso 1 1 calc R . .
C12 C -0.27547(14) 0.7475(3) -0.19856(14) 0.0421(7) Uani 1 1 d . . .
H12 H -0.3127 0.7956 -0.1976 0.051 Uiso 1 1 calc R . .
C13 C -0.21980(13) 0.8062(3) -0.20918(12) 0.0336(6) Uani 1 1 d . . .
H13 H -0.2199 0.8939 -0.2153 0.040 Uiso 1 1 calc R . .
C14 C -0.16357(12) 0.7358(2) -0.21090(11) 0.0260(5) Uani 1 1 d . . .
C15 C -0.10328(12) 0.7998(2) -0.22218(11) 0.0278(5) Uani 1 1 d . . .
C16 C 0.16416(13) 0.0352(3) 0.06309(13) 0.0390(7) Uani 1 1 d . . .
H16 H 0.1491 0.1022 0.0367 0.047 Uiso 1 1 calc R . .
C17 C 0.22370(13) -0.0203(3) 0.06098(13) 0.0413(7) Uani 1 1 d . . .
H17 H 0.2486 0.0111 0.0348 0.050 Uiso 1 1 calc R . .
C18 C 0.24591(12) -0.1233(3) 0.09837(12) 0.0319(6) Uani 1 1 d . . .
C19 C 0.20849(13) -0.1597(3) 0.13889(13) 0.0362(6) Uani 1 1 d . . .
H19 H 0.2225 -0.2261 0.1660 0.043 Uiso 1 1 calc R . .
C20 C 0.15037(13) -0.0972(3) 0.13901(13) 0.0348(6) Uani 1 1 d . . .
H20 H 0.1262 -0.1224 0.1670 0.042 Uiso 1 1 calc R . .
C21 C -0.07726(13) 0.3057(3) 0.09864(15) 0.0433(7) Uani 1 1 d . . .
H21 H -0.0379 0.3500 0.1025 0.052 Uiso 1 1 calc R . .
C22 C -0.13342(14) 0.3739(3) 0.09986(15) 0.0434(7) Uani 1 1 d . . .
H22 H -0.1320 0.4623 0.1033 0.052 Uiso 1 1 calc R . .
C23 C -0.19235(12) 0.3088(3) 0.09593(12) 0.0333(6) Uani 1 1 d . . .
C24 C -0.19133(13) 0.1780(3) 0.08930(13) 0.0385(6) Uani 1 1 d . . .
H24 H -0.2298 0.1309 0.0862 0.046 Uiso 1 1 calc R . .
C25 C -0.13303(13) 0.1172(3) 0.08735(13) 0.0365(6) Uani 1 1 d . . .
H25 H -0.1333 0.0292 0.0824 0.044 Uiso 1 1 calc R . .
N1 N 0.12726(10) -0.0024(2) 0.10093(9) 0.0292(5) Uani 1 1 d . . .
N2 N -0.07656(10) 0.1796(2) 0.09219(10) 0.0328(5) Uani 1 1 d . . .
O1 O -0.01264(8) 0.05817(17) -0.17523(7) 0.0315(4) Uani 1 1 d . . .
O2 O 0.07646(10) 0.1758(2) -0.17209(12) 0.0572(6) Uani 1 1 d . . .
O3 O 0.03389(10) 0.08576(17) -0.04233(9) 0.0373(5) Uani 1 1 d . . .
O4 O 0.03403(10) 0.23652(18) 0.02619(8) 0.0374(4) Uani 1 1 d . . .
O5 O -0.11150(10) 0.53432(18) -0.21025(8) 0.0380(5) Uani 1 1 d . . .
O6 O -0.05029(8) 0.79112(17) -0.18200(8) 0.0334(4) Uani 1 1 d . . .
O7 O -0.10712(10) 0.8610(2) -0.27007(9) 0.0435(5) Uani 1 1 d . . .
O8 O 0.1994(4) 0.3696(6) 0.0395(3) 0.211(3) Uani 1 1 d D . .
H8A H 0.1754 0.3049 0.0416 0.317 Uiso 1 1 d RD . .
H8B H 0.2249 0.3800 0.0742 0.317 Uiso 1 1 d RD . .
O9 O 0.1751(2) 0.2441(6) -0.0634(2) 0.170(2) Uani 1 1 d D . .
H9A H 0.1483 0.2166 -0.0950 0.254 Uiso 1 1 d RD . .
H9B H 0.1555 0.3006 -0.0474 0.254 Uiso 1 1 d RD . .
Cd1 Cd 0.0000 -0.07003(2) -0.2500 0.02788(8) Uani 1 2 d S . .
Cd2 Cd 0.023590(8) 0.080798(17) 0.093132(8) 0.02637(7) Uani 1 1 d . . .
C4 C -0.01194(12) 0.2694(2) -0.13840(11) 0.0261(5) Uani 1 1 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'
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'
Cd Cd -0.8075 1.2024 '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
O3 C1 O4 123.1(2) . . ?
O3 C1 C3 119.4(2) . . ?
O4 C1 C3 117.4(2) . . ?
O2 C2 O1 124.8(2) . . ?
O2 C2 C4 119.3(2) . . ?
O1 C2 C4 115.7(2) . . ?
C8 C3 C4 118.2(2) . . ?
C8 C3 C1 118.9(2) . . ?
C4 C3 C1 122.9(2) . . ?
C6 C5 C4 120.2(2) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C7 C6 C5 121.0(2) . . ?
C7 C6 O5 123.4(2) . . ?
C5 C6 O5 115.5(2) . . ?
C6 C7 C8 118.7(2) . . ?
C6 C7 H7 120.7 . . ?
C8 C7 H7 120.7 . . ?
C7 C8 C3 122.0(3) . . ?
C7 C8 H8 119.0 . . ?
C3 C8 H8 119.0 . . ?
C10 C9 C14 120.9(2) . . ?
C10 C9 O5 120.7(2) . . ?
C14 C9 O5 117.9(2) . . ?
C9 C10 C11 120.1(3) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C12 C11 C10 119.8(3) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C11 C12 C13 119.8(3) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C12 C13 C14 120.9(3) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C9 C14 C13 118.4(2) . . ?
C9 C14 C15 120.9(2) . . ?
C13 C14 C15 120.8(2) . . ?
O7 C15 O6 122.4(2) . . ?
O7 C15 C14 119.1(2) . . ?
O6 C15 C14 118.5(2) . . ?
O7 C15 Cd1 56.23(13) . 1_565 ?
O6 C15 Cd1 66.16(14) . 1_565 ?
C14 C15 Cd1 175.05(18) . 1_565 ?
N1 C16 C17 123.4(3) . . ?
N1 C16 H16 118.3 . . ?
C17 C16 H16 118.3 . . ?
C16 C17 C18 119.2(3) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
C19 C18 C17 117.2(2) . . ?
C19 C18 C23 121.0(2) . 3_545 ?
C17 C18 C23 121.7(2) . 3_545 ?
C20 C19 C18 119.8(2) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
N1 C20 C19 123.0(3) . . ?
N1 C20 H20 118.5 . . ?
C19 C20 H20 118.5 . . ?
N2 C21 C22 123.2(3) . . ?
N2 C21 H21 118.4 . . ?
C22 C21 H21 118.4 . . ?
C21 C22 C23 119.1(3) . . ?
C21 C22 H22 120.4 . . ?
C23 C22 H22 120.4 . . ?
C24 C23 C22 117.4(2) . . ?
C24 C23 C18 121.1(2) . 3_455 ?
C22 C23 C18 121.6(3) . 3_455 ?
C23 C24 C25 119.8(3) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
N2 C25 C24 122.7(3) . . ?
N2 C25 H25 118.7 . . ?
C24 C25 H25 118.7 . . ?
C16 N1 C20 117.2(2) . . ?
C16 N1 Cd2 120.48(17) . . ?
C20 N1 Cd2 121.99(17) . . ?
C25 N2 C21 117.8(2) . . ?
C25 N2 Cd2 123.92(18) . . ?
C21 N2 Cd2 118.24(17) . . ?
C2 O1 Cd1 121.38(15) . . ?
C2 O1 Cd2 118.24(15) . 5 ?
Cd1 O1 Cd2 105.48(7) . 5 ?
C1 O3 Cd2 136.82(17) . 5 ?
C1 O4 Cd2 112.33(17) . . ?
C6 O5 C9 118.5(2) . . ?
C15 O6 Cd2 124.51(16) . 5_565 ?
C15 O6 Cd1 86.37(15) . 1_565 ?
Cd2 O6 Cd1 97.94(6) 5_565 1_565 ?
C15 O7 Cd1 96.96(16) . 1_565 ?
H8A O8 H8B 107.7 . . ?
H9A O9 H9B 107.8 . . ?
O1 Cd1 O1 105.45(9) . 2_554 ?
O1 Cd1 O7 108.49(6) . 2_544 ?
O1 Cd1 O7 93.73(7) 2_554 2_544 ?
O1 Cd1 O7 93.73(7) . 1_545 ?
O1 Cd1 O7 108.49(6) 2_554 1_545 ?
O7 Cd1 O7 143.21(11) 2_544 1_545 ?
O1 Cd1 O6 162.54(6) . 2_544 ?
O1 Cd1 O6 75.45(6) 2_554 2_544 ?
O7 Cd1 O6 54.28(6) 2_544 2_544 ?
O7 Cd1 O6 102.57(7) 1_545 2_544 ?
O1 Cd1 O6 75.45(6) . 1_545 ?
O1 Cd1 O6 162.54(6) 2_554 1_545 ?
O7 Cd1 O6 102.57(7) 2_544 1_545 ?
O7 Cd1 O6 54.28(6) 1_545 1_545 ?
O6 Cd1 O6 109.08(8) 2_544 1_545 ?
O1 Cd1 C15 135.24(7) . 2_544 ?
O1 Cd1 C15 83.90(7) 2_554 2_544 ?
O7 Cd1 C15 26.82(7) 2_544 2_544 ?
O7 Cd1 C15 125.30(8) 1_545 2_544 ?
O6 Cd1 C15 27.47(6) 2_544 2_544 ?
O6 Cd1 C15 107.99(6) 1_545 2_544 ?
O1 Cd1 C15 83.90(7) . 1_545 ?
O1 Cd1 C15 135.24(7) 2_554 1_545 ?
O7 Cd1 C15 125.30(8) 2_544 1_545 ?
O7 Cd1 C15 26.82(7) 1_545 1_545 ?
O6 Cd1 C15 107.99(7) 2_544 1_545 ?
O6 Cd1 C15 27.47(6) 1_545 1_545 ?
C15 Cd1 C15 120.19(10) 2_544 1_545 ?
O4 Cd2 O3 109.55(7) . 5 ?
O4 Cd2 N1 95.45(7) . . ?
O3 Cd2 N1 97.28(7) 5 . ?
O4 Cd2 N2 83.89(7) . . ?
O3 Cd2 N2 88.13(7) 5 . ?
N1 Cd2 N2 174.44(8) . . ?
O4 Cd2 O6 96.70(7) . 5_565 ?
O3 Cd2 O6 148.94(7) 5 5_565 ?
N1 Cd2 O6 96.42(7) . 5_565 ?
N2 Cd2 O6 78.20(7) . 5_565 ?
O4 Cd2 O1 171.15(6) . 5 ?
O3 Cd2 O1 78.10(7) 5 5 ?
N1 Cd2 O1 87.78(7) . 5 ?
N2 Cd2 O1 92.10(7) . 5 ?
O6 Cd2 O1 74.72(6) 5_565 5 ?
C5 C4 C3 119.9(2) . . ?
C5 C4 C2 116.2(2) . . ?
C3 C4 C2 123.9(2) . . ?
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
C1 O3 1.253(3) . ?
C1 O4 1.261(3) . ?
C1 C3 1.500(3) . ?
C2 O2 1.220(3) . ?
C2 O1 1.281(3) . ?
C2 C4 1.509(3) . ?
C3 C8 1.393(4) . ?
C3 C4 1.402(3) . ?
C5 C6 1.379(4) . ?
C5 C4 1.389(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.378(4) . ?
C6 O5 1.382(3) . ?
C7 C8 1.381(4) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C10 1.377(4) . ?
C9 C14 1.382(4) . ?
C9 O5 1.388(3) . ?
C10 C11 1.382(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.379(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.380(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.393(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.496(3) . ?
C15 O7 1.244(3) . ?
C15 O6 1.265(3) . ?
C15 Cd1 2.738(3) 1_565 ?
C16 N1 1.331(3) . ?
C16 C17 1.381(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.385(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.382(4) . ?
C18 C23 1.482(3) 3_545 ?
C19 C20 1.377(4) . ?
C19 H19 0.9300 . ?
C20 N1 1.332(3) . ?
C20 H20 0.9300 . ?
C21 N2 1.331(4) . ?
C21 C22 1.377(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.390(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.381(4) . ?
C23 C18 1.482(3) 3_455 ?
C24 C25 1.381(4) . ?
C24 H24 0.9300 . ?
C25 N2 1.329(3) . ?
C25 H25 0.9300 . ?
N1 Cd2 2.2993(19) . ?
N2 Cd2 2.326(2) . ?
O1 Cd1 2.2195(17) . ?
O1 Cd2 2.4086(17) 5 ?
O3 Cd2 2.2768(19) 5 ?
O4 Cd2 2.2685(19) . ?
O6 Cd2 2.3745(18) 5_565 ?
O6 Cd1 2.5095(19) 1_565 ?
O7 Cd1 2.2928(19) 1_565 ?
O8 H8A 0.8501 . ?
O8 H8B 0.8501 . ?
O9 H9A 0.8516 . ?
O9 H9B 0.8471 . ?
Cd1 O1 2.2195(17) 2_554 ?
Cd1 O7 2.2928(19) 2_544 ?
Cd1 O7 2.2928(19) 1_545 ?
Cd1 O6 2.5095(19) 2_544 ?
Cd1 O6 2.5095(19) 1_545 ?
Cd1 C15 2.738(3) 2_544 ?
Cd1 C15 2.738(3) 1_545 ?
Cd2 O3 2.2768(19) 5 ?
Cd2 O6 2.3745(18) 5_565 ?
Cd2 O1 2.4086(17) 5 ?
