#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:57:32 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180162 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/58/7105872.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_7105872
loop_
_publ_author_name
'Di-Chang Zhong'
'Wei-Xiong Zhang'
'Feng-Lei Cao'
'Long Jiang'
'Tong-Bu Lu'
_publ_section_title
;
 A three-dimensional microporous metal-organic framework with large
 hydrogen sorption hysteresis
;
_journal_name_full               Chem.Commun.
_journal_page_first              1204
_journal_paper_doi               10.1039/c0cc03506h
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C4 H4 Cd2 N8 O6'
_chemical_formula_weight         484.95
_chemical_name_systematic
;
?
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                   11.7470(14)
_cell_length_b                   9.1555(11)
_cell_length_c                   11.5381(13)
_cell_measurement_reflns_used    3865
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.01
_cell_measurement_theta_min      2.82
_cell_volume                     1240.9(3)
_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 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0294
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            5707
_diffrn_reflns_theta_full        27.01
_diffrn_reflns_theta_max         27.01
_diffrn_reflns_theta_min         2.82
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.468
_exptl_absorpt_correction_T_max  0.6810
_exptl_absorpt_correction_T_min  0.4658
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.596
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.177
_refine_diff_density_min         -0.585
_refine_diff_density_rms         0.150
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_matrix_type           full
_refine_ls_number_parameters     180
_refine_ls_number_reflns         2014
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0236
_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)+(0.0237P)²+7.6595P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0604
_refine_ls_wR_factor_ref         0.0658
_reflns_number_gt                1813
_reflns_number_total             2014
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC03506H.TXT
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      Pna2(1)
_cod_database_code               7105872
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 1.05997(4) -0.12649(5) 0.1532(5) 0.01331(12) Uani 1 1 d . . .
Cd2 Cd 1.03121(4) 0.37028(5) 0.1226(5) 0.01151(12) Uani 1 1 d . . .
N1 N 0.9035(4) 0.1652(5) 0.1331(7) 0.0147(12) Uani 1 1 d . . .
N2 N 0.9016(5) 0.0191(5) 0.1272(7) 0.0161(12) Uani 1 1 d . . .
N3 N 0.7947(4) -0.0278(6) 0.1227(8) 0.0189(13) Uani 1 1 d . . .
N4 N 0.7262(5) 0.0860(6) 0.1229(8) 0.0175(12) Uani 1 1 d . . .
N5 N 1.0126(6) 0.5772(6) -0.0036(7) 0.0167(13) Uani 1 1 d . . .
N6 N 0.9988(5) 0.7179(6) -0.0036(8) 0.0165(12) Uani 1 1 d . . .
N7 N 0.9748(7) 0.7652(7) -0.1085(8) 0.0212(13) Uani 1 1 d . . .
N8 N 0.9717(6) 0.6496(6) -0.1792(7) 0.0191(14) Uani 1 1 d . . .
O1 O 0.8356(4) 0.4502(4) 0.1382(7) 0.0227(14) Uani 1 1 d . . .
O2 O 0.6503(3) 0.3811(5) 0.1296(7) 0.0177(10) Uani 1 1 d . . .
O3 O 1.0199(5) 0.2859(5) -0.0720(7) 0.0208(12) Uani 1 1 d . . .
O4 O 0.9749(5) 0.3532(5) -0.2549(7) 0.0191(11) Uani 1 1 d . . .
O5 O 1.0855(5) -0.0549(5) 0.3383 0.0264(13) Uani 1 1 d . . .
O6 O 1.2274(4) -0.1871(5) 0.0815(7) 0.0285(14) Uani 1 1 d . . .
C1 C 0.7939(5) 0.2037(6) 0.1298(8) 0.0144(13) Uani 1 1 d . . .
C2 C 0.7560(5) 0.3581(6) 0.1341(8) 0.0139(14) Uani 1 1 d . . .
C3 C 0.9970(6) 0.5348(7) -0.1120(8) 0.0140(14) Uani 1 1 d . . .
C4 C 0.9996(6) 0.3788(7) -0.1506(8) 0.0165(14) 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
_geom_angle_publ_flag
O6 Cd1 O5 108.1(2) . . ?
O6 Cd1 N2 144.6(2) . . ?
O5 Cd1 N2 93.6(2) . . ?
O6 Cd1 O4 95.85(19) . 2_755 ?
O5 Cd1 O4 81.58(18) . 2_755 ?
N2 Cd1 O4 115.17(18) . 2_755 ?
O6 Cd1 N6 80.5(2) . 1_545 ?
O5 Cd1 N6 157.2(2) . 1_545 ?
N2 Cd1 N6 90.2(2) . 1_545 ?
O4 Cd1 N6 76.50(19) 2_755 1_545 ?
O6 Cd1 O2 78.85(17) . 3 ?
O5 Cd1 O2 77.60(19) . 3 ?
N2 Cd1 O2 78.98(15) . 3 ?
O4 Cd1 O2 155.60(18) 2_755 3 ?
N6 Cd1 O2 125.1(2) 1_545 3 ?
N8 Cd2 N4 91.5(2) 2_765 3 ?
N8 Cd2 O3 156.1(2) 2_765 . ?
N4 Cd2 O3 96.5(2) 3 . ?
N8 Cd2 N5 131.8(2) 2_765 . ?
N4 Cd2 N5 87.4(2) 3 . ?
O3 Cd2 N5 71.24(18) . . ?
N8 Cd2 N1 83.0(2) 2_765 . ?
N4 Cd2 N1 138.46(18) 3 . ?
O3 Cd2 N1 76.1(2) . . ?
N5 Cd2 N1 126.1(2) . . ?
N8 Cd2 O1 86.3(2) 2_765 . ?
N4 Cd2 O1 152.10(17) 3 . ?
O3 Cd2 O1 96.6(2) . . ?
N5 Cd2 O1 73.7(2) . . ?
N1 Cd2 O1 68.89(15) . . ?
C1 N1 N2 104.3(5) . . ?
C1 N1 Cd2 113.2(4) . . ?
N2 N1 Cd2 141.9(4) . . ?
N3 N2 N1 109.9(5) . . ?
N3 N2 Cd1 125.5(4) . . ?
N1 N2 Cd1 123.9(4) . . ?
N2 N3 N4 108.8(5) . . ?
N3 N4 C1 105.9(5) . . ?
N3 N4 Cd2 137.6(4) . 3_455 ?
C1 N4 Cd2 116.5(4) . 3_455 ?
C3 N5 N6 105.9(6) . . ?
C3 N5 Cd2 110.8(4) . . ?
N6 N5 Cd2 142.7(5) . . ?
N7 N6 N5 110.7(6) . . ?
N7 N6 Cd1 124.0(4) . 1_565 ?
N5 N6 Cd1 123.3(5) . 1_565 ?
N6 N7 N8 107.8(6) . . ?
N7 N8 C3 105.2(6) . . ?
N7 N8 Cd2 132.2(5) . 2_764 ?
C3 N8 Cd2 121.2(4) . 2_764 ?
C2 O1 Cd2 120.0(3) . . ?
C2 O2 Cd1 124.3(4) . 3_455 ?
C4 O3 Cd2 118.0(4) . . ?
C4 O4 Cd1 129.1(4) . 2_754 ?
N1 C1 N4 111.2(5) . . ?
N1 C1 C2 122.7(5) . . ?
N4 C1 C2 126.1(5) . . ?
O2 C2 O1 128.4(5) . . ?
O2 C2 C1 116.9(5) . . ?
O1 C2 C1 114.6(5) . . ?
N5 C3 N8 110.3(6) . . ?
N5 C3 C4 124.0(6) . . ?
N8 C3 C4 125.6(6) . . ?
O4 C4 O3 127.1(6) . . ?
O4 C4 C3 117.2(6) . . ?
O3 C4 C3 115.5(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O6 2.205(5) . ?
Cd1 O5 2.254(5) . ?
Cd1 N2 2.308(5) . ?
Cd1 O4 2.367(5) 2_755 ?
Cd1 N6 2.413(6) 1_545 ?
Cd1 O2 2.500(4) 3 ?
Cd2 N8 2.295(7) 2_765 ?
Cd2 N4 2.325(5) 3 ?
Cd2 O3 2.377(6) . ?
Cd2 N5 2.399(6) . ?
Cd2 N1 2.407(5) . ?
Cd2 O1 2.418(4) . ?
N1 C1 1.335(8) . ?
N1 N2 1.339(7) . ?
N2 N3 1.329(7) . ?
N3 N4 1.316(7) . ?
N4 C1 1.342(8) . ?
N4 Cd2 2.325(5) 3_455 ?
N5 C3 1.323(9) . ?
N5 N6 1.298(8) . ?
N6 N7 1.316(9) . ?
N6 Cd1 2.413(6) 1_565 ?
N7 N8 1.336(9) . ?
N8 C3 1.340(9) . ?
N8 Cd2 2.295(7) 2_764 ?
O1 C2 1.260(7) . ?
O2 C2 1.261(7) . ?
O2 Cd1 2.500(4) 3_455 ?
O3 C4 1.266(9) . ?
O4 C4 1.259(9) . ?
O4 Cd1 2.367(5) 2_754 ?
C1 C2 1.483(8) . ?
C3 C4 1.496(9) . ?
