#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/72/7207274.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_7207274
loop_
_publ_author_name
'Cui, Yan-Feng'
'Qian, Xin'
'Chen, Qian'
'Li, Bao-Long'
'Li, Hai-Yan'
_publ_section_title
;
 A polythreading coordination array formed from a 3D microporous cation
 network and 1D anion ladders
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              1201
_journal_paper_doi               10.1039/c2ce06397b
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C10 H9 Cd2 Cl2 N12 O0.5'
_chemical_formula_weight         600.99
_chemical_name_systematic
;
?
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.9120(18)
_cell_length_b                   7.5956(8)
_cell_length_c                   13.8924(14)
_cell_measurement_reflns_used    5323
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     1995.6(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_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      223(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Rigaku Saturn CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_sigmaI/netI    0.0430
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6969
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.06
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.423
_exptl_absorpt_correction_T_max  0.7597
_exptl_absorpt_correction_T_min  0.3771
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.000
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1148
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         3.313
_refine_diff_density_min         -2.337
_refine_diff_density_rms         0.236
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     134
_refine_ls_number_reflns         2419
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0545
_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)+(0.1025P)²+8.5639P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1649
_refine_ls_wR_factor_ref         0.1730
_reflns_number_gt                2080
_reflns_number_total             2419
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce06397b.txt
_cod_data_source_block           Cd_btre_Cl_dca
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_formula_sum        'C10 H9 Cd2 Cl2 N12 O0.50'
_cod_database_code               7207274
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, z+1/2'
'x, -y+1/2, z'
'-x+1/2, -y, z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, -z-1/2'
'-x, y-1/2, -z'
'x-1/2, y, -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 0.5000 0.5000 0.5000 0.0155(2) Uani 1 2 d S
Cd2 Cd 0.83242(4) 0.7500 0.40857(5) 0.0321(3) Uani 1 2 d S
Cl1 Cl 0.50925(12) 0.2500 0.62795(16) 0.0245(5) Uani 1 2 d S
Cl2 Cl 0.75056(14) 0.7500 0.2650(2) 0.0435(7) Uani 1 2 d S
O1 O 0.5808(14) 0.723(9) 0.1129(15) 0.10(2) Uani 0.25 1 d P
N1 N 0.6503(4) 0.2500 0.2893(5) 0.0224(15) Uani 1 2 d S
N2 N 0.5751(2) 0.3413(7) 0.3973(3) 0.0202(10) Uani 1 1 d .
N3 N 0.8301(4) 0.2500 0.1785(5) 0.0224(15) Uani 1 2 d S
N4 N 0.9085(3) 0.3414(7) 0.0748(4) 0.0211(10) Uani 1 1 d .
N5 N 0.7730(6) 0.5337(11) 0.4929(6) 0.055(2) Uani 1 1 d .
N6 N 0.7169(5) 0.2500 0.5089(7) 0.038(2) Uani 1 2 d S
C1 C 0.7027(5) 0.2500 0.2110(7) 0.029(2) Uani 1 2 d S
H1A H 0.6963 0.3546 0.1706 0.035 Uiso 0.50 1 calc PR
H1B H 0.6963 0.1454 0.1706 0.035 Uiso 0.50 1 calc PR
C2 C 0.7765(5) 0.2500 0.2537(7) 0.028(2) Uani 1 2 d S
H2A H 0.7826 0.3544 0.2944 0.034 Uiso 0.50 1 calc PR
H2B H 0.7826 0.1456 0.2944 0.034 Uiso 0.50 1 calc PR
C3 C 0.6198(3) 0.3896(9) 0.3319(4) 0.0239(13) Uani 1 1 d .
H3A H 0.6297 0.5074 0.3162 0.029 Uiso 1 1 calc R
C4 C 0.8616(3) 0.3917(8) 0.1377(5) 0.0226(12) Uani 1 1 d .
H4A H 0.8512 0.5095 0.1527 0.027 Uiso 1 1 calc R
C5 C 0.7499(4) 0.3975(10) 0.4993(5) 0.0309(16) Uani 1 1 d .
C6 C 0.9617(8) 0.7500 0.5912(11) 0.069(2) Uani 1 2 d S
C7 C 1.0610(10) 0.596(2) 0.6473(16) 0.069(2) Uani 0.50 1 d PD
N7 N 0.9152(6) 0.7500 0.5375(10) 0.069(2) Uani 1 2 d S
N8 N 1.0178(7) 0.7500 0.6471(10) 0.069(2) Uani 1 2 d SD
N9 N 1.0914(9) 0.466(2) 0.6575(14) 0.069(2) Uani 0.50 1 d PD
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'
Cl Cl 0.1484 0.1585 '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 N2 180.00(19) 5_666 .
N2 Cd1 N4 85.06(17) 5_666 4_665
N2 Cd1 N4 94.94(17) . 4_665
N2 Cd1 N4 94.94(17) 5_666 8_556
N2 Cd1 N4 85.06(17) . 8_556
N4 Cd1 N4 180.00(16) 4_665 8_556
N2 Cd1 Cl1 90.01(13) 5_666 .
N2 Cd1 Cl1 89.99(13) . .
N4 Cd1 Cl1 91.29(13) 4_665 .
N4 Cd1 Cl1 88.71(13) 8_556 .
N2 Cd1 Cl1 89.99(13) 5_666 5_666
N2 Cd1 Cl1 90.01(13) . 5_666
N4 Cd1 Cl1 88.71(13) 4_665 5_666
N4 Cd1 Cl1 91.29(13) 8_556 5_666
Cl1 Cd1 Cl1 180.0 . 5_666
N5 Cd2 N5 90.7(5) 3_565 .
N5 Cd2 N9 90.0(5) 3_565 7_766
N5 Cd2 N9 170.1(5) . 7_766
N5 Cd2 N9 170.1(5) 3_565 5_766
N5 Cd2 N9 90.0(5) . 5_766
N9 Cd2 N9 87.7(10) 7_766 5_766
N5 Cd2 N7 86.4(3) 3_565 .
N5 Cd2 N7 86.4(3) . .
N9 Cd2 N7 83.8(5) 7_766 .
N9 Cd2 N7 83.8(5) 5_766 .
N5 Cd2 Cl2 95.9(2) 3_565 .
N5 Cd2 Cl2 95.9(2) . .
N9 Cd2 Cl2 93.9(4) 7_766 .
N9 Cd2 Cl2 93.9(4) 5_766 .
N7 Cd2 Cl2 176.7(3) . .
Cd1 Cl1 Cd1 93.50(7) 3 .
C3 N1 C3 104.1(7) 3 .
C3 N1 C1 127.9(4) 3 .
C3 N1 C1 127.9(4) . .
C3 N2 N2 106.5(4) . 3
C3 N2 Cd1 132.6(4) . .
N2 N2 Cd1 120.90(12) 3 .
C4 N3 C4 105.2(7) 3 .
C4 N3 C2 127.4(3) 3 .
C4 N3 C2 127.4(3) . .
C4 N4 N4 107.0(3) . 3
C4 N4 Cd1 130.4(4) . 4_664
N4 N4 Cd1 120.83(12) 3 4_664
C5 N5 Cd2 151.8(7) . .
C5 N6 C5 120.6(10) . 3
N1 C1 C2 109.3(7) . .
N1 C1 H1A 109.8 . .
C2 C1 H1A 109.8 . .
N1 C1 H1B 109.8 . .
C2 C1 H1B 109.8 . .
H1A C1 H1B 108.3 . .
N3 C2 C1 111.1(8) . .
N3 C2 H2A 109.4 . .
C1 C2 H2A 109.4 . .
N3 C2 H2B 109.4 . .
C1 C2 H2B 109.4 . .
H2A C2 H2B 108.0 . .
N2 C3 N1 111.5(6) . .
N2 C3 H3A 124.3 . .
N1 C3 H3A 124.3 . .
N4 C4 N3 110.4(5) . .
N4 C4 H4A 124.8 . .
N3 C4 H4A 124.8 . .
N5 C5 N6 173.6(10) . .
N7 C6 N8 175.9(18) . .
N9 C7 N8 172(2) . .
C6 N7 Cd2 171.5(13) . .
C6 N8 C7 117.6(10) . 3_565
C6 N8 C7 117.6(10) . .
C7 N8 C7 110.2(19) 3_565 .
C7 N9 Cd2 148.3(19) . 5_766
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N2 2.347(5) 5_666
Cd1 N2 2.347(5) .
Cd1 N4 2.350(5) 4_665
Cd1 N4 2.350(5) 8_556
Cd1 Cl1 2.6070(15) .
Cd1 Cl1 2.6070(15) 5_666
Cd2 N5 2.310(8) 3_565
Cd2 N5 2.310(8) .
Cd2 N9 2.369(18) 7_766
Cd2 N9 2.369(18) 5_766
Cd2 N7 2.379(12) .
Cd2 Cl2 2.525(3) .
Cl1 Cd1 2.6070(15) 3
N1 C3 1.344(8) 3
N1 C3 1.344(8) .
N1 C1 1.471(11) .
N2 C3 1.294(7) .
N2 N2 1.387(10) 3
N3 C4 1.355(7) 3
N3 C4 1.355(7) .
N3 C2 1.454(11) .
N4 C4 1.302(8) .
N4 N4 1.389(10) 3
N4 Cd1 2.350(5) 4_664
N5 C5 1.127(11) .
N6 C5 1.290(9) .
N6 C5 1.290(9) 3
C1 C2 1.517(13) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C3 H3A 0.9400 .
C4 H4A 0.9400 .
C6 N7 1.153(18) .
C6 N8 1.315(18) .
C7 N9 1.151(16) .
C7 N8 1.427(15) .
N8 C7 1.427(15) 3_565
N9 Cd2 2.369(18) 5_766
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
N2 Cd1 Cl1 Cd1 138.54(13) 5_666 3
N2 Cd1 Cl1 Cd1 -41.46(13) . 3
N4 Cd1 Cl1 Cd1 -136.40(13) 4_665 3
N4 Cd1 Cl1 Cd1 43.60(13) 8_556 3
N4 Cd1 N2 C3 -59.3(6) 4_665 .
N4 Cd1 N2 C3 120.7(6) 8_556 .
Cl1 Cd1 N2 C3 -150.6(6) . .
Cl1 Cd1 N2 C3 29.4(6) 5_666 .
N4 Cd1 N2 N2 123.21(14) 4_665 3
N4 Cd1 N2 N2 -56.79(14) 8_556 3
Cl1 Cd1 N2 N2 31.92(8) . 3
Cl1 Cd1 N2 N2 -148.08(8) 5_666 3
N5 Cd2 N5 C5 151.5(16) 3_565 .
N9 Cd2 N5 C5 -38.4(18) 5_766 .
N7 Cd2 N5 C5 -122.1(18) . .
Cl2 Cd2 N5 C5 55.5(18) . .
C3 N1 C1 C2 -91.5(8) 3 .
C3 N1 C1 C2 91.5(8) . .
C4 N3 C2 C1 -91.8(8) 3 .
C4 N3 C2 C1 91.8(8) . .
N1 C1 C2 N3 180.0 . .
N2 N2 C3 N1 -0.9(6) 3 .
Cd1 N2 C3 N1 -178.6(5) . .
C3 N1 C3 N2 1.4(10) 3 .
C1 N1 C3 N2 178.9(7) . .
N4 N4 C4 N3 -0.7(6) 3 .
Cd1 N4 C4 N3 -165.3(5) 4_664 .
C2 N3 C4 N4 178.1(8) . .
