#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:27:35 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180430 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/99/7209922.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_7209922
loop_
_publ_author_name
'Jin, Juan'
'Bai, Fu-Quan'
'Jia, Ming-Jun'
'Yu, Jie-Hui'
'Xu, Ji-Qing'
_publ_section_title
;
 Oxalate-extended Cd2+--acylhydrazidate coordination polymers: synthesis,
 structure and fluorescence property
;
_journal_issue                   29
_journal_name_full               CrystEngComm
_journal_page_first              5919
_journal_paper_doi               10.1039/c3ce40416a
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C37 H25 Cd2 N8 O6'
_chemical_formula_weight         902.45
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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                110.077(3)
_cell_angle_beta                 92.702(4)
_cell_angle_gamma                109.083(4)
_cell_formula_units_Z            2
_cell_length_a                   10.5251(7)
_cell_length_b                   11.6823(7)
_cell_length_c                   15.5758(8)
_cell_measurement_temperature    293(2)
_cell_volume                     1672.30(19)
_computing_cell_refinement       'Bruker SMAR'
_computing_data_collection       'Bruker SMAR'
_computing_data_reduction        'Bruker SMAR'
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0354
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8152
_diffrn_reflns_theta_full        23.31
_diffrn_reflns_theta_max         23.31
_diffrn_reflns_theta_min         1.96
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.334
_exptl_absorpt_correction_T_max  0.875
_exptl_absorpt_correction_T_min  0.830
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            GREEN
_exptl_crystal_density_diffrn    1.792
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             894
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.689
_refine_diff_density_min         -0.540
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         4808
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0259
_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)+(0.0409P)²+0.6338P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0667
_refine_ls_wR_factor_ref         0.0723
_reflns_number_gt                4119
_reflns_number_total             4808
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40416a.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'EMPIRICAL' changed to
'empirical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from
2011-04-26.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed
to 'constr' 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_cell_volume        1672.30(17)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7209922
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
Cd1 Cd 0.18657(2) 0.56872(2) 0.095813(16) 0.03032(10) Uani 1 1 d .
Cd2 Cd 0.15523(2) 0.59398(2) 0.362611(16) 0.03021(10) Uani 1 1 d .
O1 O -0.1243(3) 0.9311(3) 0.4135(2) 0.0601(8) Uani 1 1 d .
O2 O 0.2273(3) 0.7416(2) 0.23110(17) 0.0412(6) Uani 1 1 d .
O3 O -0.3498(3) 0.2294(3) -0.04356(18) 0.0559(8) Uani 1 1 d .
O4 O 0.0927(2) 0.4403(2) 0.22162(17) 0.0409(6) Uani 1 1 d .
O5 O -0.0216(3) 0.6070(3) 0.4504(2) 0.0513(7) Uani 1 1 d .
O6 O 0.1265(3) 0.4551(3) 0.44361(18) 0.0443(6) Uani 1 1 d .
N1 N -0.0203(3) 0.7855(3) 0.3682(2) 0.0424(8) Uani 1 1 d .
H01A H -0.0700 0.7435 0.3980 0.051 Uiso 1 1 calc R
N2 N 0.0699(3) 0.7314(3) 0.3221(2) 0.0367(7) Uani 1 1 d .
N3 N -0.1425(3) 0.3814(3) 0.0269(2) 0.0386(7) Uani 1 1 d .
N4 N -0.0272(3) 0.4376(3) 0.0976(2) 0.0360(7) Uani 1 1 d .
N5 N 0.2101(3) 0.3601(3) 0.0206(2) 0.0434(8) Uani 1 1 d .
N6 N 0.4085(3) 0.5824(3) 0.1344(2) 0.0404(8) Uani 1 1 d .
N7 N 0.3220(3) 0.7782(3) 0.4774(2) 0.0352(7) Uani 1 1 d .
N8 N 0.3724(3) 0.5705(3) 0.3667(2) 0.0354(7) Uani 1 1 d .
C1 C -0.1501(4) 0.2641(4) 0.2522(3) 0.0541(11) Uani 1 1 d .
H1A H -0.0743 0.3015 0.2994 0.065 Uiso 1 1 calc R
C2 C -0.2670(5) 0.1759(5) 0.2584(4) 0.0755(16) Uani 1 1 d .
H2A H -0.2717 0.1554 0.3111 0.091 Uiso 1 1 calc R
C3 C -0.3804(5) 0.1154(5) 0.1869(4) 0.0680(14) Uani 1 1 d .
H3A H -0.4589 0.0532 0.1915 0.082 Uiso 1 1 calc R
C4 C -0.3770(4) 0.1467(4) 0.1107(3) 0.0467(10) Uani 1 1 d .
H4A H -0.4530 0.1062 0.0633 0.056 Uiso 1 1 calc R
C5 C -0.2583(3) 0.2405(3) 0.1034(2) 0.0343(8) Uani 1 1 d .
C6 C -0.1436(3) 0.2988(3) 0.1745(2) 0.0339(8) Uani 1 1 d .
C7 C -0.2517(4) 0.2822(4) 0.0249(2) 0.0366(9) Uani 1 1 d .
C8 C -0.0232(3) 0.3952(3) 0.1652(2) 0.0319(8) Uani 1 1 d .
C9 C 0.2107(4) 0.9718(4) 0.2153(3) 0.0474(10) Uani 1 1 d .
H9A H 0.2637 0.9333 0.1781 0.057 Uiso 1 1 calc R
C10 C 0.2096(5) 1.0907(4) 0.2196(4) 0.0675(14) Uani 1 1 d .
H10A H 0.2617 1.1331 0.1852 0.081 Uiso 1 1 calc R
C11 C 0.1290(5) 1.1486(5) 0.2765(4) 0.0767(16) Uani 1 1 d .
H11A H 0.1303 1.2303 0.2805 0.092 Uiso 1 1 calc R
C12 C 0.0496(5) 1.0867(4) 0.3255(4) 0.0636(13) Uani 1 1 d .
H12A H -0.0036 1.1254 0.3623 0.076 Uiso 1 1 calc R
C13 C 0.0484(4) 0.9644(4) 0.3203(3) 0.0441(10) Uani 1 1 d .
C14 C 0.1312(4) 0.9083(4) 0.2676(3) 0.0395(9) Uani 1 1 d .
C15 C 0.1406(3) 0.7875(3) 0.2709(2) 0.0297(8) Uani 1 1 d .
C16 C -0.0380(4) 0.8953(4) 0.3712(3) 0.0410(9) Uani 1 1 d .
C17 C 0.1053(5) 0.2492(4) -0.0315(3) 0.0625(13) Uani 1 1 d .
H17A H 0.0215 0.2547 -0.0465 0.075 Uiso 1 1 calc R
C18 C 0.1163(5) 0.1299(5) -0.0630(4) 0.0785(16) Uani 1 1 d .
H18A H 0.0409 0.0550 -0.0971 0.094 Uiso 1 1 calc R
C19 C 0.2401(6) 0.1218(5) -0.0438(4) 0.0920(19) Uani 1 1 d .
H19A H 0.2507 0.0412 -0.0649 0.110 Uiso 1 1 calc R
C20 C 0.3495(5) 0.2349(5) 0.0074(4) 0.0756(15) Uani 1 1 d .
H20A H 0.4353 0.2317 0.0195 0.091 Uiso 1 1 calc R
C21 C 0.3309(4) 0.3523(4) 0.0405(3) 0.0410(9) Uani 1 1 d .
C22 C 0.4431(4) 0.4779(4) 0.0991(2) 0.0379(9) Uani 1 1 d .
C23 C 0.5766(4) 0.4856(5) 0.1170(3) 0.0559(12) Uani 1 1 d .
H23A H 0.5992 0.4120 0.0908 0.067 Uiso 1 1 calc R
C24 C 0.6753(4) 0.6027(5) 0.1737(3) 0.0632(13) Uani 1 1 d .
H24A H 0.7648 0.6088 0.1874 0.076 Uiso 1 1 calc R
C25 C 0.6402(5) 0.7101(5) 0.2098(3) 0.0703(15) Uani 1 1 d .
H25A H 0.7052 0.7907 0.2481 0.084 Uiso 1 1 calc R
C26 C 0.5062(4) 0.6961(5) 0.1880(3) 0.0594(12) Uani 1 1 d .
H26A H 0.4826 0.7695 0.2118 0.071 Uiso 1 1 calc R
C27 C 0.3915(4) 0.4639(4) 0.3114(3) 0.0438(9) Uani 1 1 d .
H27A H 0.3232 0.4047 0.2607 0.053 Uiso 1 1 calc R
C28 C 0.5070(4) 0.4365(5) 0.3250(3) 0.0570(11) Uani 1 1 d .
H28A H 0.5164 0.3609 0.2850 0.068 Uiso 1 1 calc R
C29 C 0.6080(5) 0.5252(5) 0.4001(4) 0.0659(13) Uani 1 1 d .
H29A H 0.6871 0.5096 0.4117 0.079 Uiso 1 1 calc R
C30 C 0.5918(4) 0.6348(5) 0.4571(3) 0.0565(12) Uani 1 1 d .
H30A H 0.6603 0.6953 0.5073 0.068 Uiso 1 1 calc R
C31 C 0.4716(3) 0.6570(4) 0.4402(2) 0.0350(8) Uani 1 1 d .
C32 C 0.4460(4) 0.7738(4) 0.4978(2) 0.0349(8) Uani 1 1 d .
C33 C 0.5445(4) 0.8796(4) 0.5695(3) 0.0483(10) Uani 1 1 d .
H33A H 0.6291 0.8761 0.5854 0.058 Uiso 1 1 calc R
C34 C 0.5156(4) 0.9887(4) 0.6163(3) 0.0496(10) Uani 1 1 d .
H34A H 0.5809 1.0596 0.6638 0.060 Uiso 1 1 calc R
C35 C 0.3913(4) 0.9932(4) 0.5932(3) 0.0444(10) Uani 1 1 d .
H35A H 0.3713 1.0673 0.6233 0.053 Uiso 1 1 calc R
C36 C 0.2963(4) 0.8851(4) 0.5241(3) 0.0406(9) Uani 1 1 d .
H36A H 0.2103 0.8866 0.5094 0.049 Uiso 1 1 calc R
C37 C 0.0430(4) 0.4568(4) 0.4982(2) 0.0356(8) 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
N3 Cd1 O2 111.11(11) 2_565 .
N3 Cd1 N4 100.32(10) 2_565 .
O2 Cd1 N4 101.04(10) . .
N3 Cd1 N6 116.73(11) 2_565 .
O2 Cd1 N6 87.26(10) . .
N4 Cd1 N6 136.18(11) . .
N3 Cd1 N5 101.47(11) 2_565 .
O2 Cd1 N5 145.93(10) . .
N4 Cd1 N5 82.09(11) . .
N6 Cd1 N5 68.89(11) . .
O4 Cd2 N2 94.24(10) . .
O4 Cd2 O6 96.97(10) . .
N2 Cd2 O6 145.47(10) . .
O4 Cd2 N7 150.23(10) . .
N2 Cd2 N7 89.26(10) . .
O6 Cd2 N7 96.70(10) . .
O4 Cd2 O5 116.10(10) . .
N2 Cd2 O5 75.74(9) . .
O6 Cd2 O5 69.99(9) . .
N7 Cd2 O5 93.43(10) . .
O4 Cd2 N8 87.78(10) . .
N2 Cd2 N8 133.86(10) . .
O6 Cd2 N8 79.26(9) . .
N7 Cd2 N8 69.02(10) . .
O5 Cd2 N8 142.57(9) . .
C15 O2 Cd1 127.9(2) . .
C8 O4 Cd2 127.7(2) . .
C37 O5 Cd2 117.1(2) 2_566 .
C37 O6 Cd2 118.0(2) . .
C16 N1 N2 127.3(3) . .
C15 N2 N1 118.2(3) . .
C15 N2 Cd2 114.5(2) . .
N1 N2 Cd2 124.5(2) . .
C7 N3 N4 121.6(3) . .
C7 N3 Cd1 107.4(2) . 2_565
N4 N3 Cd1 131.0(2) . 2_565
C8 N4 N3 121.3(3) . .
C8 N4 Cd1 110.0(2) . .
N3 N4 Cd1 127.0(2) . .
C21 N5 C17 118.4(4) . .
C21 N5 Cd1 117.4(2) . .
C17 N5 Cd1 123.8(3) . .
C22 N6 C26 118.2(3) . .
C22 N6 Cd1 120.5(2) . .
C26 N6 Cd1 121.2(3) . .
C36 N7 C32 119.6(3) . .
C36 N7 Cd2 121.7(2) . .
C32 N7 Cd2 118.7(2) . .
C27 N8 C31 118.4(3) . .
C27 N8 Cd2 123.0(2) . .
C31 N8 Cd2 117.2(2) . .
C2 C1 C6 119.9(4) . .
C1 C2 C3 121.0(4) . .
C4 C3 C2 120.4(4) . .
C3 C4 C5 119.9(4) . .
C6 C5 C4 119.4(3) . .
C6 C5 C7 118.6(3) . .
C4 C5 C7 122.0(3) . .
C1 C6 C5 119.4(3) . .
C1 C6 C8 122.4(3) . .
C5 C6 C8 118.2(3) . .
O3 C7 N3 119.1(3) . .
O3 C7 C5 121.7(3) . .
N3 C7 C5 119.1(3) . .
O4 C8 N4 118.0(3) . .
O4 C8 C6 121.5(3) . .
N4 C8 C6 120.5(3) . .
C10 C9 C14 119.7(4) . .
C9 C10 C11 119.7(5) . .
C12 C11 C10 121.0(5) . .
C11 C12 C13 119.6(5) . .
C14 C13 C12 120.2(4) . .
C14 C13 C16 119.4(4) . .
C12 C13 C16 120.4(4) . .
C13 C14 C9 119.7(4) . .
C13 C14 C15 119.6(3) . .
C9 C14 C15 120.6(4) . .
O2 C15 N2 118.6(3) . .
O2 C15 C14 120.7(3) . .
N2 C15 C14 120.3(3) . .
O1 C16 N1 120.8(4) . .
O1 C16 C13 124.4(4) . .
N1 C16 C13 114.8(3) . .
N5 C17 C18 123.0(4) . .
C17 C18 C19 118.7(5) . .
C18 C19 C20 118.9(5) . .
C21 C20 C19 119.7(4) . .
N5 C21 C20 121.1(4) . .
N5 C21 C22 116.1(3) . .
C20 C21 C22 122.7(4) . .
N6 C22 C23 121.4(4) . .
N6 C22 C21 116.7(3) . .
C23 C22 C21 121.9(4) . .
C24 C23 C22 119.6(4) . .
C25 C24 C23 119.1(4) . .
C24 C25 C26 118.3(4) . .
N6 C26 C25 123.3(4) . .
N8 C27 C28 123.7(4) . .
C27 C28 C29 117.7(4) . .
C30 C29 C28 119.9(4) . .
C29 C30 C31 119.9(4) . .
N8 C31 C30 120.4(4) . .
N8 C31 C32 116.0(3) . .
C30 C31 C32 123.5(3) . .
N7 C32 C33 119.7(4) . .
N7 C32 C31 117.2(3) . .
C33 C32 C31 123.1(3) . .
C34 C33 C32 119.5(4) . .
C35 C34 C33 120.1(4) . .
C34 C35 C36 118.2(4) . .
N7 C36 C35 122.9(4) . .
O6 C37 O5 125.4(3) . 2_566
O6 C37 C37 117.7(4) . 2_566
O5 C37 C37 116.9(4) 2_566 2_566
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N3 2.252(3) 2_565
Cd1 O2 2.265(2) .
Cd1 N4 2.278(3) .
Cd1 N6 2.324(3) .
Cd1 N5 2.416(3) .
Cd2 O4 2.205(2) .
Cd2 N2 2.317(3) .
Cd2 O6 2.331(2) .
Cd2 N7 2.346(3) .
Cd2 O5 2.374(3) .
Cd2 N8 2.390(3) .
O1 C16 1.244(5) .
O2 C15 1.285(4) .
O3 C7 1.269(4) .
O4 C8 1.304(4) .
O5 C37 1.251(4) 2_566
O6 C37 1.251(4) .
N1 C16 1.341(5) .
N1 N2 1.401(4) .
N2 C15 1.308(4) .
N3 C7 1.329(5) .
N3 N4 1.404(4) .
N3 Cd1 2.252(3) 2_565
N4 C8 1.312(4) .
N5 C21 1.334(5) .
N5 C17 1.346(5) .
N6 C22 1.333(5) .
N6 C26 1.335(5) .
N7 C36 1.333(5) .
N7 C32 1.350(5) .
N8 C27 1.333(5) .
N8 C31 1.351(4) .
C1 C2 1.355(6) .
C1 C6 1.401(5) .
C2 C3 1.396(7) .
C3 C4 1.355(6) .
C4 C5 1.407(5) .
C5 C6 1.402(5) .
C5 C7 1.459(5) .
C6 C8 1.446(5) .
C9 C10 1.371(6) .
C9 C14 1.410(5) .
C10 C11 1.413(7) .
C11 C12 1.359(7) .
C12 C13 1.399(6) .
C13 C14 1.390(6) .
C13 C16 1.462(6) .
C14 C15 1.464(5) .
C17 C18 1.356(7) .
C18 C19 1.364(7) .
C19 C20 1.379(7) .
C20 C21 1.372(6) .
C21 C22 1.492(5) .
C22 C23 1.387(5) .
C23 C24 1.373(6) .
C24 C25 1.365(7) .
C25 C26 1.377(6) .
C27 C28 1.379(6) .
C28 C29 1.379(7) .
C29 C30 1.354(7) .
C30 C31 1.402(5) .
C31 C32 1.470(5) .
C32 C33 1.398(5) .
C33 C34 1.373(6) .
C34 C35 1.363(6) .
C35 C36 1.375(5) .
C37 O5 1.251(4) 2_566
C37 C37 1.551(7) 2_566
