#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:17:34 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179622 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/86/4508661.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_4508661
loop_
_publ_author_name
'Li, Ming'
'Xiang, Jiangfeng'
'Yuan, Liangjie'
'Wu, Simin'
'Chen, Shuoping'
'Sun, Jutang'
_publ_section_title
;
 Syntheses, Structures, and Photoluminescence of Three Novel Coordination
 Polymers Constructed from Dimeric d10Metal Units
;
_journal_issue                   9
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2036
_journal_paper_doi               10.1021/cg060042k
_journal_volume                  6
_journal_year                    2006
_chemical_formula_sum            'C7 H7 Cd N O6'
_chemical_formula_weight         313.54
_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                 114.554(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.8756(9)
_cell_length_b                   15.9779(19)
_cell_length_c                   8.0850(10)
_cell_measurement_reflns_used    5269
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      29.55
_cell_measurement_theta_min      2.55
_cell_volume                     925.38(19)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0127
_diffrn_reflns_av_sigmaI/netI    0.0138
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6008
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    2.369
_exptl_absorpt_correction_T_max  0.6238
_exptl_absorpt_correction_T_min  0.4998
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.250
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.472
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       0.0098(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         2222
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.171
_refine_ls_R_factor_all          0.0182
_refine_ls_R_factor_gt           0.0174
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0166P)²+0.5631P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0418
_refine_ls_wR_factor_ref         0.0421
_reflns_number_gt                2166
_reflns_number_total             2222
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg060042ksup1.cif
_cod_data_source_block           1128lm1_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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               4508661
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
Cd1 Cd 0.349657(18) 0.440733(8) 0.077938(17) 0.02367(6) Uani 1 1 d
C1 C 0.4772(2) 0.39418(11) 0.4848(2) 0.0198(3) Uani 1 1 d
C2 C 0.5767(2) 0.36572(11) 0.6612(2) 0.0217(3) Uani 1 1 d
C3 C 0.7591(3) 0.33771(13) 0.7106(3) 0.0283(4) Uani 1 1 d
C4 C 0.8330(3) 0.33822(14) 0.5834(3) 0.0306(4) Uani 1 1 d
C5 C 0.7264(3) 0.36788(12) 0.4113(3) 0.0273(4) Uani 1 1 d
C6 C 0.2777(2) 0.42577(11) 0.4211(2) 0.0224(3) Uani 1 1 d
C7 C 0.4951(3) 0.36171(11) 0.7998(2) 0.0228(3) Uani 1 1 d
N1 N 0.5519(2) 0.39579(10) 0.3629(2) 0.0222(3) Uani 1 1 d
O1 O 0.2000(2) 0.45420(10) 0.25998(19) 0.0312(3) Uani 1 1 d
O2 O 0.2045(2) 0.42216(11) 0.5281(2) 0.0354(3) Uani 1 1 d
O3 O 0.52254(19) 0.42378(8) -0.09350(18) 0.0242(3) Uani 1 1 d
O4 O 0.4169(2) 0.29594(9) 0.8096(2) 0.0380(4) Uani 1 1 d
O1W O 0.1397(2) 0.48667(11) -0.1865(2) 0.0348(3) Uani 1 1 d
O2W O 0.2240(2) 0.30538(10) 0.0136(3) 0.0377(4) Uani 1 1 d
H3 H 0.831(4) 0.3258(16) 0.826(4) 0.037(6) Uiso 1 1 d
H4 H 0.952(4) 0.3200(16) 0.613(4) 0.040(7) Uiso 1 1 d
H5 H 0.775(3) 0.3679(14) 0.324(3) 0.027(6) Uiso 1 1 d
H1W1 H 0.151(4) 0.4647(19) -0.271(4) 0.044(8) Uiso 1 1 d
H2W1 H 0.048(4) 0.502(2) -0.207(4) 0.051(9) Uiso 1 1 d
H1W2 H 0.266(4) 0.299(2) -0.052(5) 0.055(10) Uiso 1 1 d
H2W2 H 0.275(4) 0.279(2) 0.105(5) 0.056(9) Uiso 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
O1W Cd1 O1 102.48(6) . .
O1W Cd1 N1 175.48(6) . .
O1 Cd1 N1 73.01(5) . .
O1W Cd1 O3 81.41(6) . .
O1 Cd1 O3 176.10(5) . .
N1 Cd1 O3 103.10(5) . .
O1W Cd1 O2W 90.83(7) . .
O1 Cd1 O2W 86.89(6) . .
N1 Cd1 O2W 89.26(6) . .
O3 Cd1 O2W 93.32(6) . .
O1W Cd1 O3 83.03(6) . 3_665
O1 Cd1 O3 101.82(5) . 3_665
N1 Cd1 O3 97.45(5) . 3_665
O3 Cd1 O3 78.30(5) . 3_665
O2W Cd1 O3 170.23(6) . 3_665
N1 C1 C2 121.91(16) . .
N1 C1 C6 116.81(15) . .
C2 C1 C6 121.28(16) . .
C1 C2 C3 118.29(17) . .
C1 C2 C7 123.01(16) . .
C3 C2 C7 118.69(16) . .
C4 C3 C2 119.28(18) . .
C5 C4 C3 119.18(18) . .
N1 C5 C4 122.09(18) . .
O2 C6 O1 125.00(17) . .
O2 C6 C1 117.93(16) . .
O1 C6 C1 117.07(16) . .
O4 C7 O3 124.58(17) . 1_556
O4 C7 C2 117.46(16) . .
O3 C7 C2 117.77(16) 1_556 .
C5 N1 C1 119.24(16) . .
C5 N1 Cd1 126.54(12) . .
C1 N1 Cd1 114.11(11) . .
C6 O1 Cd1 118.50(12) . .
C7 O3 Cd1 121.18(12) 1_554 .
C7 O3 Cd1 134.19(12) 1_554 3_665
Cd1 O3 Cd1 101.70(5) . 3_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1W 2.2146(15) .
Cd1 O1 2.2458(14) .
Cd1 N1 2.3043(15) .
Cd1 O3 2.3275(13) .
Cd1 O2W 2.3450(17) .
Cd1 O3 2.3685(13) 3_665
C1 N1 1.342(2) .
C1 C2 1.388(2) .
C1 C6 1.522(2) .
C2 C3 1.395(3) .
C2 C7 1.507(2) .
C3 C4 1.377(3) .
C4 C5 1.376(3) .
C5 N1 1.339(2) .
C6 O2 1.224(2) .
C6 O1 1.271(2) .
C7 O4 1.237(2) .
C7 O3 1.272(2) 1_556
O3 C7 1.272(2) 1_554
O3 Cd1 2.3685(13) 3_665
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
O2W H2W2 O4 0.80(3) 1.97(3) 2.763(2) 171(3) 4_565
O1W H2W1 O1 0.72(3) 1.94(3) 2.661(2) 179(4) 3_565
O2W H1W2 O4 0.74(3) 1.95(3) 2.671(2) 168(3) 1_554
O1W H1W1 O2 0.80(3) 1.96(3) 2.762(2) 172(3) 1_554
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N1 C1 C2 C3 -0.4(3) . .
C6 C1 C2 C3 -179.94(16) . .
N1 C1 C2 C7 -178.81(16) . .
C6 C1 C2 C7 1.7(3) . .
C1 C2 C3 C4 -0.8(3) . .
C7 C2 C3 C4 177.69(18) . .
C2 C3 C4 C5 1.2(3) . .
C3 C4 C5 N1 -0.5(3) . .
N1 C1 C6 O2 177.50(17) . .
C2 C1 C6 O2 -2.9(3) . .
N1 C1 C6 O1 -2.7(2) . .
C2 C1 C6 O1 176.89(17) . .
C1 C2 C7 O4 90.7(2) . .
C3 C2 C7 O4 -87.7(2) . .
C1 C2 C7 O3 -94.0(2) . 1_556
C3 C2 C7 O3 87.6(2) . 1_556
C4 C5 N1 C1 -0.7(3) . .
C4 C5 N1 Cd1 -176.51(15) . .
C2 C1 N1 C5 1.1(3) . .
C6 C1 N1 C5 -179.32(16) . .
C2 C1 N1 Cd1 177.48(13) . .
C6 C1 N1 Cd1 -2.97(19) . .
O1 Cd1 N1 C5 -179.27(17) . .
O3 Cd1 N1 C5 0.52(16) . .
O2W Cd1 N1 C5 93.76(16) . .
O3 Cd1 N1 C5 -79.13(16) 3_665 .
O1 Cd1 N1 C1 4.70(12) . .
O3 Cd1 N1 C1 -175.51(12) . .
O2W Cd1 N1 C1 -82.27(13) . .
O3 Cd1 N1 C1 104.84(12) 3_665 .
O2 C6 O1 Cd1 -172.97(16) . .
C1 C6 O1 Cd1 7.2(2) . .
O1W Cd1 O1 C6 173.81(14) . .
N1 Cd1 O1 C6 -6.53(14) . .
O2W Cd1 O1 C6 83.65(15) . .
O3 Cd1 O1 C6 -100.82(14) 3_665 .
O1W Cd1 O3 C7 -78.62(14) . 1_554
N1 Cd1 O3 C7 101.74(13) . 1_554
O2W Cd1 O3 C7 11.72(14) . 1_554
O3 Cd1 O3 C7 -163.22(16) 3_665 1_554
O1W Cd1 O3 Cd1 84.61(6) . 3_665
N1 Cd1 O3 Cd1 -95.04(6) . 3_665
O2W Cd1 O3 Cd1 174.95(6) . 3_665
O3 Cd1 O3 Cd1 0.0 3_665 3_665
