#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:18:35 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179623 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/87/4508770.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4508770
loop_
_publ_author_name
'Zhang, Ling-Yun'
'Zhang, Jie-Peng'
'Lin, Yan-Yong'
'Chen, Xiao-Ming'
_publ_section_title
;
 Syntheses, Structures, and Photoluminescence of Three Coordination
 Polymers of Cadmium Dicarboxylates
;
_journal_issue                   7
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1684
_journal_paper_doi               10.1021/cg060194f
_journal_volume                  6
_journal_year                    2006
_chemical_formula_sum            'C37 H28 Cd N3 O8'
_chemical_formula_weight         755.02
_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                 97.0030(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.7434(7)
_cell_length_b                   9.4784(5)
_cell_length_c                   27.8123(16)
_cell_measurement_temperature    293(2)
_cell_volume                     3072.7(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker Apex'
_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  0.0415
_diffrn_reflns_av_sigmaI/netI    0.0434
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            25551
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    0.774
_exptl_absorpt_correction_T_max  0.9697
_exptl_absorpt_correction_T_min  0.8422
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1532
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.939
_refine_diff_density_min         -0.623
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         6986
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0416
_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)+(0.0507P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0874
_refine_ls_wR_factor_ref         0.0928
_reflns_number_gt                5571
_reflns_number_total             6986
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg060194fsup1.cif
_cod_data_source_block           cd
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4508770
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 0.418724(16) 0.34059(2) 0.200518(7) 0.02322(7) Uani 1 1 d .
O1 O 0.3608(2) 0.2036(3) 0.27567(8) 0.0452(6) Uani 1 1 d .
O2 O 0.44219(18) 0.4103(2) 0.28597(8) 0.0380(5) Uani 1 1 d .
O3 O -0.35479(19) 0.2634(3) 0.37189(9) 0.0470(6) Uani 1 1 d .
O4 O -0.24553(19) 0.4531(2) 0.36999(9) 0.0445(6) Uani 1 1 d .
O5 O 0.1759(2) 0.1695(2) 0.31756(9) 0.0483(6) Uani 1 1 d .
H5B H 0.2197 0.1579 0.2971 0.072 Uiso 1 1 calc R
O6 O -0.0320(2) 0.4270(2) 0.37049(9) 0.0474(6) Uani 1 1 d .
H6B H -0.0953 0.4647 0.3667 0.071 Uiso 1 1 calc R
N1 N 0.2187(2) 0.3527(3) 0.19484(10) 0.0334(6) Uani 1 1 d .
N2 N -0.3787(2) 0.3148(2) 0.20964(9) 0.0271(5) Uani 1 1 d .
N3 N 0.4463(2) 0.3966(3) 0.11801(9) 0.0295(6) Uani 1 1 d .
C1 C 0.3815(2) 0.3148(3) 0.30028(11) 0.0301(7) Uani 1 1 d .
C2 C 0.3282(2) 0.3307(3) 0.34611(10) 0.0268(6) Uani 1 1 d .
C3 C 0.3768(2) 0.4174(3) 0.38232(11) 0.0290(7) Uani 1 1 d .
H3A H 0.4458 0.4622 0.3789 0.035 Uiso 1 1 calc R
C4 C 0.3244(2) 0.4402(3) 0.42460(11) 0.0292(7) Uani 1 1 d .
C5 C 0.3735(3) 0.5299(4) 0.46226(12) 0.0410(8) Uani 1 1 d .
H5A H 0.4429 0.5744 0.4593 0.049 Uiso 1 1 calc R
C6 C 0.3214(3) 0.5524(4) 0.50251(13) 0.0504(10) Uani 1 1 d .
H6A H 0.3544 0.6125 0.5267 0.061 Uiso 1 1 calc R
C7 C 0.2170(3) 0.4840(4) 0.50733(13) 0.0535(10) Uani 1 1 d .
H7A H 0.1818 0.4981 0.5351 0.064 Uiso 1 1 calc R
C8 C 0.1672(3) 0.3981(4) 0.47201(12) 0.0416(8) Uani 1 1 d .
H8A H 0.0978 0.3549 0.4758 0.050 Uiso 1 1 calc R
C9 C 0.2185(3) 0.3729(3) 0.42942(11) 0.0301(7) Uani 1 1 d .
C10 C 0.1687(3) 0.2812(3) 0.39234(11) 0.0296(7) Uani 1 1 d .
C11 C 0.2239(3) 0.2589(3) 0.35189(11) 0.0299(7) Uani 1 1 d .
C12 C 0.0554(3) 0.2133(3) 0.39650(11) 0.0319(7) Uani 1 1 d .
C13 C 0.0479(3) 0.0747(3) 0.41427(11) 0.0322(7) Uani 1 1 d .
C14 C 0.1449(3) -0.0109(4) 0.42744(13) 0.0461(9) Uani 1 1 d .
H14A H 0.2173 0.0240 0.4236 0.055 Uiso 1 1 calc R
C15 C 0.1357(4) -0.1428(4) 0.44562(16) 0.0577(11) Uani 1 1 d .
H15A H 0.2014 -0.1966 0.4540 0.069 Uiso 1 1 calc R
C16 C 0.0278(4) -0.1984(4) 0.45177(17) 0.0614(12) Uani 1 1 d .
H16A H 0.0219 -0.2889 0.4641 0.074 Uiso 1 1 calc R
C17 C -0.0677(3) -0.1198(4) 0.43965(15) 0.0530(10) Uani 1 1 d .
H17A H -0.1389 -0.1572 0.4441 0.064 Uiso 1 1 calc R
C18 C -0.0617(3) 0.0177(3) 0.42038(12) 0.0363(7) Uani 1 1 d .
C19 C -0.1596(3) 0.1013(3) 0.40729(12) 0.0357(7) Uani 1 1 d .
H19A H -0.2314 0.0637 0.4105 0.043 Uiso 1 1 calc R
C20 C -0.1529(3) 0.2349(3) 0.39013(11) 0.0297(7) Uani 1 1 d .
C21 C -0.0428(3) 0.2923(3) 0.38534(11) 0.0316(7) Uani 1 1 d .
C22 C -0.2600(3) 0.3212(3) 0.37651(11) 0.0311(7) Uani 1 1 d .
C23 C 0.1563(3) 0.2402(4) 0.17920(15) 0.0486(10) Uani 1 1 d .
H23A H 0.1930 0.1661 0.1655 0.058 Uiso 1 1 calc R
C24 C 0.0409(3) 0.2279(4) 0.18220(14) 0.0453(9) Uani 1 1 d .
H24A H 0.0016 0.1475 0.1704 0.054 Uiso 1 1 calc R
C25 C -0.0169(2) 0.3346(3) 0.20262(11) 0.0307(7) Uani 1 1 d .
C26 C 0.0469(3) 0.4518(4) 0.21852(13) 0.0426(9) Uani 1 1 d .
H26A H 0.0119 0.5273 0.2323 0.051 Uiso 1 1 calc R
C27 C 0.1624(3) 0.4568(4) 0.21395(14) 0.0424(8) Uani 1 1 d .
H27A H 0.2032 0.5371 0.2248 0.051 Uiso 1 1 calc R
C28 C -0.1413(2) 0.3231(3) 0.20642(11) 0.0281(6) Uani 1 1 d .
C29 C -0.2148(3) 0.2532(3) 0.17139(12) 0.0348(7) Uani 1 1 d .
H29A H -0.1855 0.2065 0.1462 0.042 Uiso 1 1 calc R
C30 C -0.3304(2) 0.2531(3) 0.17396(11) 0.0340(7) Uani 1 1 d .
H30A H -0.3779 0.2077 0.1496 0.041 Uiso 1 1 calc R
C31 C -0.1904(2) 0.3817(3) 0.24471(11) 0.0329(7) Uani 1 1 d .
H31A H -0.1446 0.4247 0.2702 0.039 Uiso 1 1 calc R
C32 C -0.3078(2) 0.3758(3) 0.24476(11) 0.0310(7) Uani 1 1 d .
H32A H -0.3391 0.4163 0.2706 0.037 Uiso 1 1 calc R
C33 C 0.4020(3) 0.3263(3) 0.07878(12) 0.0360(7) Uani 1 1 d .
H33A H 0.3563 0.2481 0.0830 0.043 Uiso 1 1 calc R
C34 C 0.4199(3) 0.3623(3) 0.03232(12) 0.0395(8) Uani 1 1 d .
H34A H 0.3864 0.3095 0.0062 0.047 Uiso 1 1 calc R
C35 C 0.4888(2) 0.4787(3) 0.02466(10) 0.0289(6) Uani 1 1 d .
C36 C 0.5341(3) 0.5524(3) 0.06535(11) 0.0358(7) Uani 1 1 d .
H36A H 0.5792 0.6317 0.0623 0.043 Uiso 1 1 calc R
C37 C 0.5124(3) 0.5083(3) 0.11066(11) 0.0368(7) Uani 1 1 d .
H37A H 0.5453 0.5586 0.1375 0.044 Uiso 1 1 calc R
O1W O 0.41884(17) 0.1119(2) 0.16971(8) 0.0323(5) Uani 1 1 d .
H1WA H 0.4278 0.0414 0.1887 0.039 Uiso 1 1 d R
H1WB H 0.4099 0.0994 0.1392 0.039 Uiso 1 1 d R
O2W O 0.40775(18) 0.5869(2) 0.20336(8) 0.0383(5) Uani 1 1 d .
H2WA H 0.4142 0.6293 0.2305 0.046 Uiso 1 1 d R
H2WB H 0.3970 0.6340 0.1772 0.046 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'
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
O1W Cd1 N1 93.81(8) . .
O1W Cd1 O2W 160.51(8) . .
N1 Cd1 O2W 83.93(8) . .
O1W Cd1 N2 84.15(8) . 1_655
N1 Cd1 N2 176.16(9) . 1_655
O2W Cd1 N2 99.07(8) . 1_655
O1W Cd1 N3 81.32(8) . .
N1 Cd1 N3 100.09(9) . .
O2W Cd1 N3 80.04(8) . .
N2 Cd1 N3 82.84(8) 1_655 .
O1W Cd1 O2 127.04(8) . .
N1 Cd1 O2 92.61(8) . .
O2W Cd1 O2 72.44(8) . .
N2 Cd1 O2 86.07(8) 1_655 .
N3 Cd1 O2 148.23(8) . .
O1W Cd1 O1 81.04(7) . .
N1 Cd1 O1 73.85(9) . .
O2W Cd1 O1 116.53(7) . .
N2 Cd1 O1 102.58(8) 1_655 .
N3 Cd1 O1 160.89(8) . .
O2 Cd1 O1 50.88(7) . .
C1 O1 Cd1 88.14(18) . .
C1 O2 Cd1 96.48(19) . .
C27 N1 C23 116.1(3) . .
C27 N1 Cd1 123.5(2) . .
C23 N1 Cd1 119.3(2) . .
C32 N2 C30 116.7(2) . .
C32 N2 Cd1 124.13(19) . 1_455
C30 N2 Cd1 118.45(19) . 1_455
C33 N3 C37 116.5(3) . .
C33 N3 Cd1 125.8(2) . .
C37 N3 Cd1 117.7(2) . .
O2 C1 O1 120.8(3) . .
O2 C1 C2 121.0(3) . .
O1 C1 C2 118.2(3) . .
C3 C2 C11 119.3(3) . .
C3 C2 C1 120.5(3) . .
C11 C2 C1 120.2(3) . .
C2 C3 C4 121.4(3) . .
C3 C4 C5 122.0(3) . .
C3 C4 C9 119.1(3) . .
C5 C4 C9 118.8(3) . .
C6 C5 C4 121.4(3) . .
C5 C6 C7 119.5(3) . .
C8 C7 C6 120.8(3) . .
C7 C8 C9 121.3(3) . .
C8 C9 C4 118.1(3) . .
C8 C9 C10 122.2(3) . .
C4 C9 C10 119.7(3) . .
C11 C10 C9 119.5(3) . .
C11 C10 C12 120.5(3) . .
C9 C10 C12 119.9(3) . .
O5 C11 C10 118.4(3) . .
O5 C11 C2 120.7(3) . .
C10 C11 C2 120.9(3) . .
C21 C12 C13 119.9(3) . .
C21 C12 C10 118.5(3) . .
C13 C12 C10 121.4(3) . .
C14 C13 C12 123.0(3) . .
C14 C13 C18 117.7(3) . .
C12 C13 C18 119.4(3) . .
C15 C14 C13 121.9(3) . .
C14 C15 C16 120.4(4) . .
C17 C16 C15 119.8(3) . .
C16 C17 C18 121.5(4) . .
C19 C18 C17 122.7(3) . .
C19 C18 C13 118.5(3) . .
C17 C18 C13 118.8(3) . .
C20 C19 C18 122.4(3) . .
C19 C20 C21 118.7(3) . .
C19 C20 C22 120.8(3) . .
C21 C20 C22 120.5(3) . .
O6 C21 C12 118.3(3) . .
O6 C21 C20 120.6(3) . .
C12 C21 C20 121.1(3) . .
O3 C22 O4 123.6(3) . .
O3 C22 C20 119.9(3) . .
O4 C22 C20 116.4(3) . .
N1 C23 C24 123.7(3) . .
C23 C24 C25 120.2(3) . .
C24 C25 C26 116.5(3) . .
C24 C25 C28 121.0(3) . .
C26 C25 C28 122.5(3) . .
C27 C26 C25 120.0(3) . .
N1 C27 C26 123.6(3) . .
C31 C28 C29 116.6(3) . .
C31 C28 C25 122.1(3) . .
C29 C28 C25 121.3(3) . .
C30 C29 C28 120.0(3) . .
N2 C30 C29 123.5(3) . .
C32 C31 C28 119.6(3) . .
N2 C32 C31 123.4(3) . .
N3 C33 C34 123.8(3) . .
C33 C34 C35 119.7(3) . .
C36 C35 C34 116.5(3) . .
C36 C35 C35 121.8(3) . 3_665
C34 C35 C35 121.7(3) . 3_665
C35 C36 C37 120.0(3) . .
N3 C37 C36 123.5(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1W 2.331(2) .
Cd1 N1 2.338(2) .
Cd1 O2W 2.340(2) .
Cd1 N2 2.374(2) 1_655
Cd1 N3 2.415(2) .
Cd1 O2 2.450(2) .
Cd1 O1 2.620(2) .
O1 C1 1.264(4) .
O2 C1 1.247(4) .
O3 C22 1.234(4) .
O4 C22 1.277(4) .
O5 C11 1.348(4) .
O6 C21 1.353(4) .
N1 C27 1.334(4) .
N1 C23 1.337(4) .
N2 C32 1.335(4) .
N2 C30 1.336(4) .
N2 Cd1 2.374(2) 1_455
N3 C33 1.329(4) .
N3 C37 1.342(4) .
C1 C2 1.494(4) .
C2 C3 1.370(4) .
C2 C11 1.427(4) .
C3 C4 1.408(4) .
C4 C5 1.416(4) .
C4 C9 1.419(4) .
C5 C6 1.356(5) .
C6 C7 1.407(5) .
C7 C8 1.353(5) .
C8 C9 1.413(4) .
C9 C10 1.419(4) .
C10 C11 1.381(4) .
C10 C12 1.495(4) .
C12 C21 1.377(4) .
C12 C13 1.411(4) .
C13 C14 1.410(4) .
C13 C18 1.425(4) .
C14 C15 1.358(5) .
C15 C16 1.402(5) .
C16 C17 1.355(5) .
C17 C18 1.414(5) .
C18 C19 1.406(4) .
C19 C20 1.359(4) .
C20 C21 1.424(4) .
C20 C22 1.509(4) .
C23 C24 1.373(4) .
C24 C25 1.378(4) .
C25 C26 1.383(4) .
C25 C28 1.481(4) .
C26 C27 1.378(4) .
C28 C31 1.388(4) .
C28 C29 1.389(4) .
C29 C30 1.368(4) .
C31 C32 1.379(4) .
C33 C34 1.377(4) .
C34 C35 1.400(4) .
C35 C36 1.380(4) .
C35 C35 1.484(6) 3_665
C36 C37 1.380(4) .
