#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:14:46 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179620 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/84/4508456.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_4508456
loop_
_publ_author_name
'Yuan, Xiaoju'
'Zhang, Xiaoxia'
'Zhao, Hong'
'Liu, Lina'
'Wu, Benlai'
_publ_section_title
;
 Syntheses and Properties of One--Three-Dimensional Coordination Polymers
 Constructed by Metallohelicates of Purin-Containing Carboxylate
;
_journal_issue                   11
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4859
_journal_paper_doi               10.1021/cg401022z
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C7 H4 Cd N4 O3'
_chemical_formula_weight         304.54
_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                 111.14(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.5712(19)
_cell_length_b                   10.701(2)
_cell_length_c                   8.8631(18)
_cell_measurement_reflns_used    2051
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      66.9578
_cell_measurement_theta_min      4.1276
_cell_volume                     846.7(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0798
_diffrn_reflns_av_sigmaI/netI    0.0652
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            4380
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.11
_exptl_absorpt_coefficient_mu    2.569
_exptl_absorpt_correction_T_max  0.620
_exptl_absorpt_correction_T_min  0.532
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrysAlisPro
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.389
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_refine_diff_density_max         2.468
_refine_diff_density_min         -1.645
_refine_diff_density_rms         0.254
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1423
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0851
_refine_ls_R_factor_gt           0.0773
_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)+(0.1137P)²+14.3022P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2039
_refine_ls_wR_factor_ref         0.2108
_reflns_number_gt                1228
_reflns_number_total             1423
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg401022z_si_001.cif
_cod_data_source_block           5
_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               4508456
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 0.69474(9) 0.27761(9) 0.84779(10) 0.0323(4) Uani 1 1 d .
O1 O 0.1277(12) -0.0499(10) 0.3251(13) 0.055(3) Uani 1 1 d .
O2 O -0.0815(10) 0.1832(10) 0.3400(10) 0.040(2) Uani 1 1 d .
O3 O -0.2229(10) 0.1709(11) 0.0797(11) 0.044(2) Uani 1 1 d .
N1 N 0.3957(12) -0.0357(11) 0.6460(13) 0.038(2) Uani 1 1 d .
N2 N 0.5247(11) 0.1414(10) 0.7152(12) 0.033(2) Uani 1 1 d .
N3 N 0.3766(16) 0.2720(11) 0.4932(14) 0.044(3) Uani 1 1 d .
N4 N 0.1775(10) 0.1584(12) 0.2996(11) 0.033(2) Uani 1 1 d .
C1 C 0.5124(13) 0.0236(12) 0.7527(13) 0.032(3) Uani 1 1 d .
H1 H 0.5803 -0.0154 0.8469 0.039 Uiso 1 1 calc R
C2 C 0.4082(14) 0.1620(13) 0.5739(14) 0.033(3) Uani 1 1 d .
C3 C 0.3313(13) 0.0517(12) 0.5277(15) 0.033(3) Uani 1 1 d .
C4 C 0.2046(13) 0.0430(13) 0.3809(15) 0.035(3) Uani 1 1 d .
C5 C 0.2606(19) 0.2626(15) 0.3583(17) 0.044(3) Uani 1 1 d .
H5 H 0.2316 0.3363 0.2948 0.053 Uiso 1 1 calc R
C6 C 0.0408(14) 0.1696(17) 0.1518(15) 0.041(3) Uani 1 1 d .
H6A H 0.0348 0.0974 0.0798 0.050 Uiso 1 1 calc R
H6B H 0.0468 0.2467 0.0926 0.050 Uiso 1 1 calc R
C7 C -0.0971(14) 0.1737(12) 0.1948(17) 0.035(3) 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
N2 Cd1 N1 113.5(4) . 2_656
N2 Cd1 O2 130.7(4) . 4_666
N1 Cd1 O2 103.0(4) 2_656 4_666
N2 Cd1 O3 95.8(4) . 1_656
N1 Cd1 O3 117.1(4) 2_656 1_656
O2 Cd1 O3 95.8(3) 4_666 1_656
C7 O2 Cd1 107.0(7) . 4_465
C7 O3 Cd1 130.3(8) . 1_454
C1 N1 C3 104.4(11) . .
C1 N1 Cd1 130.8(9) . 2_646
C3 N1 Cd1 124.6(8) . 2_646
C1 N2 C2 105.6(10) . .
C1 N2 Cd1 128.2(8) . .
C2 N2 Cd1 126.2(9) . .
C5 N3 C2 111.7(12) . .
C5 N4 C4 123.4(11) . .
C5 N4 C6 118.6(13) . .
C4 N4 C6 117.6(12) . .
N2 C1 N1 113.8(11) . .
N2 C1 H1 123.1 . .
N1 C1 H1 123.1 . .
N3 C2 N2 125.5(12) . .
N3 C2 C3 126.6(12) . .
N2 C2 C3 108.0(11) . .
C2 C3 N1 108.2(11) . .
C2 C3 C4 121.1(12) . .
N1 C3 C4 130.7(12) . .
O1 C4 N4 122.1(11) . .
O1 C4 C3 127.4(13) . .
N4 C4 C3 110.5(11) . .
N3 C5 N4 126.8(14) . .
N3 C5 H5 116.6 . .
N4 C5 H5 116.6 . .
N4 C6 C7 110.7(10) . .
N4 C6 H6A 109.5 . .
C7 C6 H6A 109.5 . .
N4 C6 H6B 109.5 . .
C7 C6 H6B 109.5 . .
H6A C6 H6B 108.1 . .
O2 C7 O3 123.9(12) . .
O2 C7 C6 118.5(11) . .
O3 C7 C6 117.5(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N2 2.185(10) .
Cd1 N1 2.186(11) 2_656
Cd1 O2 2.207(9) 4_666
Cd1 O3 2.232(9) 1_656
O1 C4 1.230(17) .
O2 C7 1.245(17) .
O2 Cd1 2.207(9) 4_465
O3 C7 1.267(16) .
O3 Cd1 2.232(9) 1_454
N1 C1 1.336(16) .
N1 C3 1.374(17) .
N1 Cd1 2.186(11) 2_646
N2 C1 1.319(17) .
N2 C2 1.361(16) .
N3 C5 1.31(2) .
N3 C2 1.354(18) .
N4 C5 1.36(2) .
N4 C4 1.406(18) .
N4 C6 1.485(14) .
C1 H1 0.9500 .
C2 C3 1.374(18) .
C3 C4 1.426(17) .
C5 H5 0.9500 .
C6 C7 1.501(18) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
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
N1 Cd1 N2 C1 -139.5(10) 2_656
O2 Cd1 N2 C1 86.2(11) 4_666
O3 Cd1 N2 C1 -16.6(11) 1_656
N1 Cd1 N2 C2 40.8(11) 2_656
O2 Cd1 N2 C2 -93.5(10) 4_666
O3 Cd1 N2 C2 163.7(10) 1_656
C2 N2 C1 N1 0.0(14) .
Cd1 N2 C1 N1 -179.7(8) .
C3 N1 C1 N2 2.1(14) .
Cd1 N1 C1 N2 -173.5(8) 2_646
C5 N3 C2 N2 177.9(13) .
C5 N3 C2 C3 -1(2) .
C1 N2 C2 N3 178.9(12) .
Cd1 N2 C2 N3 -1.4(18) .
C1 N2 C2 C3 -2.1(13) .
Cd1 N2 C2 C3 177.6(8) .
N3 C2 C3 N1 -177.6(12) .
N2 C2 C3 N1 3.4(14) .
N3 C2 C3 C4 1(2) .
N2 C2 C3 C4 -178.4(11) .
C1 N1 C3 C2 -3.3(14) .
Cd1 N1 C3 C2 172.6(8) 2_646
C1 N1 C3 C4 178.8(13) .
Cd1 N1 C3 C4 -5.3(19) 2_646
C5 N4 C4 O1 -180.0(13) .
C6 N4 C4 O1 7.2(18) .
C5 N4 C4 C3 -1.5(17) .
C6 N4 C4 C3 -174.4(10) .
C2 C3 C4 O1 179.0(13) .
N1 C3 C4 O1 -3(2) .
C2 C3 C4 N4 0.6(17) .
N1 C3 C4 N4 178.3(12) .
C2 N3 C5 N4 0(2) .
C4 N4 C5 N3 1(2) .
C6 N4 C5 N3 174.1(15) .
C5 N4 C6 C7 -101.0(15) .
C4 N4 C6 C7 72.3(16) .
Cd1 O2 C7 O3 -8.5(16) 4_465
Cd1 O2 C7 C6 169.3(10) 4_465
Cd1 O3 C7 O2 131.5(12) 1_454
Cd1 O3 C7 C6 -46.3(18) 1_454
N4 C6 C7 O2 8.7(19) .
N4 C6 C7 O3 -173.3(12) .
