#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:36:50 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180229 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/15/7111590.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_7111590
loop_
_publ_author_name
'Zhong, Di-Chang'
'Meng, Miao'
'Zhu, Jie'
'Yang, Guo-Yu'
'Lu, Tong-Bu'
_publ_section_title
;
 A highly-connected acentric organic--inorganic hybrid material with
 unique 3D inorganic and 3D organic connectivity
;
_journal_issue                   24
_journal_name_full               'Chemical Communications'
_journal_page_first              4354
_journal_page_last               4356
_journal_paper_doi               10.1039/c000676a
_journal_volume                  46
_journal_year                    2010
_chemical_formula_sum            'C8 H6 Cd7 N16 O14'
_chemical_formula_weight         1337.09
_chemical_name_systematic
;
?
;
_space_group_IT_number           82
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_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            2
_cell_length_a                   9.4631(7)
_cell_length_b                   9.4631(7)
_cell_length_c                   13.662(2)
_cell_measurement_reflns_used    2302
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.99
_cell_measurement_theta_min      2.62
_cell_volume                     1223.4(2)
_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      173(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0178
_diffrn_reflns_av_sigmaI/netI    0.0247
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2307
_diffrn_reflns_theta_full        25.97
_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         2.62
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.069
_exptl_absorpt_correction_T_max  0.3237
_exptl_absorpt_correction_T_min  0.2186
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs (sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.630
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1228
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.821
_refine_diff_density_min         -1.095
_refine_diff_density_rms         0.187
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     71
_refine_ls_number_reflns         1169
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0232
_refine_ls_R_factor_gt           0.0226
_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)+(0.0289P)²+8.1786P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0559
_refine_ls_wR_factor_ref         0.0563
_reflns_number_gt                1144
_reflns_number_total             1169
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c000676asup1.cif
_cod_data_source_block           b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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      I-4
_cod_database_code               7111590
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.49697(4) 0.71057(4) 0.74534(4) 0.01034(12) Uani 1 1 d . . .
Cd2 Cd 0.5000 1.0000 0.94167(4) 0.01177(14) Uani 1 2 d S . .
Cd3 Cd 0.0000 1.0000 1.0000 0.01109(19) Uani 1 4 d S . .
O1 O 0.2817(5) 0.8507(4) 0.8860(3) 0.0143(8) Uani 1 1 d . A .
O2 O 0.0997(5) 0.7770(4) 0.9803(4) 0.0195(10) Uani 1 1 d . A .
O3 O 0.6198(4) 0.8714(4) 0.8329(3) 0.0110(9) Uani 1 1 d . . .
H3 H 0.6718 0.8228 0.8709 0.013 Uiso 1 1 d R . .
O4 O -0.0072(13) 0.9692(7) 0.8394(5) 0.0143(8) Uani 0.50 1 d PU A -1
H4 H 0.0069 1.0572 0.8314 0.017 Uiso 0.50 1 d PR A -1
N1 N 0.3327(7) 0.5738(6) 0.8345(5) 0.0295(6) Uani 1 1 d . . .
N2 N 0.3289(7) 0.4321(6) 0.8315(5) 0.0295(6) Uani 1 1 d . . .
N3 N 0.2339(7) 0.3880(6) 0.8935(5) 0.0295(6) Uani 1 1 d . . .
N4 N 0.1737(7) 0.4974(6) 0.9384(5) 0.0295(6) Uani 1 1 d . . .
C1 C 0.2380(9) 0.6094(7) 0.9004(6) 0.0295(6) Uani 1 1 d . A .
C2 C 0.2050(9) 0.7599(7) 0.9246(7) 0.0295(6) 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
O3 Cd1 O4 154.8(2) . 7_456
O3 Cd1 O3 92.4(2) . 7_466
O4 Cd1 O3 107.5(2) 7_456 7_466
O3 Cd1 N1 115.8(2) . .
O4 Cd1 N1 73.8(3) 7_456 .
O3 Cd1 N1 106.7(2) 7_466 .
O3 Cd1 O4 140.4(2) . 8_656
O4 Cd1 O4 14.5(3) 7_456 8_656
O3 Cd1 O4 117.0(2) 7_466 8_656
N1 Cd1 O4 82.2(3) . 8_656
O3 Cd1 O1 84.14(15) . 8_656
O4 Cd1 O1 85.7(3) 7_456 8_656
O3 Cd1 O1 76.32(15) 7_466 8_656
N1 Cd1 O1 159.3(2) . 8_656
O4 Cd1 O1 78.4(2) 8_656 8_656
O3 Cd1 N2 76.64(18) . 2_665
O4 Cd1 N2 81.6(2) 7_456 2_665
O3 Cd1 N2 167.54(18) 7_466 2_665
N1 Cd1 N2 83.8(2) . 2_665
O4 Cd1 N2 70.4(2) 8_656 2_665
O1 Cd1 N2 96.4(2) 8_656 2_665
O3 Cd2 O3 96.4(2) . 2_675
O3 Cd2 N4 148.37(17) . 4_667
O3 Cd2 N4 95.1(2) 2_675 4_667
O3 Cd2 N4 95.1(2) . 3_567
O3 Cd2 N4 148.37(17) 2_675 3_567
N4 Cd2 N4 90.2(4) 4_667 3_567
O3 Cd2 O1 85.02(14) . .
O3 Cd2 O1 72.51(13) 2_675 .
N4 Cd2 O1 126.57(17) 4_667 .
N4 Cd2 O1 79.31(18) 3_567 .
O3 Cd2 O1 72.51(13) . 2_675
O3 Cd2 O1 85.02(14) 2_675 2_675
N4 Cd2 O1 79.31(18) 4_667 2_675
N4 Cd2 O1 126.57(17) 3_567 2_675
O1 Cd2 O1 146.21(19) . 2_675
O4 Cd3 O4 15.5(3) 4_667 3_467
O4 Cd3 O4 169.0(2) 4_667 .
O4 Cd3 O4 169.0(2) 3_467 .
O4 Cd3 O4 169.0(2) 4_667 2_575
O4 Cd3 O4 169.0(2) 3_467 2_575
O4 Cd3 O4 15.5(3) . 2_575
O4 Cd3 O2 77.2(3) 4_667 4_667
O4 Cd3 O2 89.6(3) 3_467 4_667
O4 Cd3 O2 101.3(3) . 4_667
O4 Cd3 O2 91.9(3) 2_575 4_667
O4 Cd3 O2 89.6(3) 4_667 3_467
O4 Cd3 O2 77.2(3) 3_467 3_467
O4 Cd3 O2 91.9(3) . 3_467
O4 Cd3 O2 101.3(3) 2_575 3_467
O2 Cd3 O2 166.7(2) 4_667 3_467
O4 Cd3 O2 91.9(3) 4_667 .
O4 Cd3 O2 101.3(3) 3_467 .
O4 Cd3 O2 77.2(3) . .
O4 Cd3 O2 89.6(3) 2_575 .
O2 Cd3 O2 90.77(3) 4_667 .
O2 Cd3 O2 90.77(3) 3_467 .
O4 Cd3 O2 101.3(3) 4_667 2_575
O4 Cd3 O2 91.9(3) 3_467 2_575
O4 Cd3 O2 89.6(3) . 2_575
O4 Cd3 O2 77.2(3) 2_575 2_575
O2 Cd3 O2 90.77(3) 4_667 2_575
O2 Cd3 O2 90.77(3) 3_467 2_575
O2 Cd3 O2 166.7(2) . 2_575
C2 O1 Cd1 124.7(5) . 7_466
C2 O1 Cd2 135.4(5) . .
Cd1 O1 Cd2 96.58(14) 7_466 .
C2 O2 Cd3 120.3(4) . .
Cd2 O3 Cd1 117.32(18) . .
Cd2 O3 Cd1 112.84(17) . 8_656
Cd1 O3 Cd1 117.95(18) . 8_656
Cd2 O3 H3 100.5 . .
Cd1 O3 H3 104.9 . .
Cd1 O3 H3 99.3 8_656 .
Cd3 O4 Cd1 121.2(5) . 8_556
Cd3 O4 Cd1 115.9(5) . 7_466
Cd1 O4 Cd1 118.1(3) 8_556 7_466
Cd3 O4 H4 89.6 . .
Cd1 O4 H4 87.4 8_556 .
Cd1 O4 H4 70.8 7_466 .
C1 N1 N2 105.0(6) . .
C1 N1 Cd1 131.4(5) . .
N2 N1 Cd1 123.3(4) . .
N3 N2 N1 108.5(6) . .
N3 N2 Cd1 127.1(4) . 2_665
N1 N2 Cd1 123.4(4) . 2_665
N2 N3 N4 110.2(6) . .
C1 N4 N3 104.1(6) . .
C1 N4 Cd2 126.3(5) . 3_467
N3 N4 Cd2 129.5(4) . 3_467
N1 C1 N4 112.0(6) . .
N1 C1 C2 122.6(7) . .
N4 C1 C2 125.3(7) . .
O1 C2 O2 128.9(6) . .
O1 C2 C1 116.3(6) . .
O2 C2 C1 114.8(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O3 2.258(4) .
Cd1 O4 2.261(12) 7_456
Cd1 O3 2.265(4) 7_466
Cd1 N1 2.362(6) .
Cd1 O4 2.385(11) 8_656
Cd1 O1 2.398(4) 8_656
Cd1 N2 2.434(6) 2_665
Cd2 O3 2.231(4) .
Cd2 O3 2.231(4) 2_675
Cd2 N4 2.321(6) 4_667
Cd2 N4 2.321(6) 3_567
Cd2 O1 2.616(4) .
Cd2 O1 2.616(4) 2_675
Cd3 O4 2.215(7) 4_667
Cd3 O4 2.215(7) 3_467
Cd3 O4 2.215(7) .
Cd3 O4 2.215(7) 2_575
Cd3 O2 2.327(4) 4_667
Cd3 O2 2.327(4) 3_467
Cd3 O2 2.327(4) .
Cd3 O2 2.327(4) 2_575
O1 C2 1.242(9) .
O1 Cd1 2.398(4) 7_466
O2 C2 1.264(9) .
O3 Cd1 2.265(4) 8_656
O3 H3 0.8500 .
O4 Cd1 2.261(12) 8_556
O4 Cd1 2.385(11) 7_466
O4 H4 0.8500 .
N1 C1 1.314(10) .
N1 N2 1.342(8) .
N2 N3 1.303(9) .
N2 Cd1 2.434(6) 2_665
N3 N4 1.332(8) .
N4 C1 1.328(9) .
N4 Cd2 2.321(6) 3_467
C1 C2 1.495(9) .
