#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:31:29 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180398 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/67/7206780.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_7206780
loop_
_publ_author_name
'Pachfule, Pradip'
'Chen, Yifei'
'Jiang, Jianwen'
'Banerjee, Rahul'
_publ_section_title
;
 Experimental and computational approach of understanding the gas
 adsorption in amino functionalized interpenetrated metal organic
 frameworks (MOFs)
;
_journal_issue                   44
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              17737
_journal_paper_doi               10.1039/c1jm13762j
_journal_volume                  21
_journal_year                    2011
_chemical_formula_moiety         'C12 H10 Cd N4 O4'
_chemical_formula_sum            'C12 H10 Cd N4 O4'
_chemical_formula_weight         386.65
_chemical_name_systematic
;
?
;
_space_group_IT_number           70
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_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            16
_cell_length_a                   12.869(5)
_cell_length_b                   23.643(10)
_cell_length_c                   24.900(11)
_cell_measurement_reflns_used    5973
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.22
_cell_measurement_theta_min      2.37
_cell_volume                     7576(5)
_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  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_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  0.0934
_diffrn_reflns_av_sigmaI/netI    0.1045
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            20674
_diffrn_reflns_theta_full        28.24
_diffrn_reflns_theta_max         28.24
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    1.168
_exptl_absorpt_correction_T_max  0.8787
_exptl_absorpt_correction_T_min  0.7076
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, Acta Cryst. (1995) A51 33-58'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             3864
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.765
_refine_diff_density_min         -1.397
_refine_diff_density_rms         0.259
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     99
_refine_ls_number_reflns         2296
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.165
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0653
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0878P)²+45.3945P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1824
_refine_ls_wR_factor_ref         0.1861
_reflns_number_gt                2076
_reflns_number_total             2296
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1jm13762j.txt
_cod_data_source_block           Cd-ANIC-1
_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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      Fddd
_cod_database_code               7206780
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/4, -y+1/4, z'
'x, -y+1/4, -z+1/4'
'-x+1/4, y, -z+1/4'
'x, y+1/2, z+1/2'
'-x+1/4, -y+3/4, z+1/2'
'x, -y+3/4, -z+3/4'
'-x+1/4, y+1/2, -z+3/4'
'x+1/2, y, z+1/2'
'-x+3/4, -y+1/4, z+1/2'
'x+1/2, -y+1/4, -z+3/4'
'-x+3/4, y, -z+3/4'
'x+1/2, y+1/2, z'
'-x+3/4, -y+3/4, z'
'x+1/2, -y+3/4, -z+1/4'
'-x+3/4, y+1/2, -z+1/4'
'-x, -y, -z'
'x-1/4, y-1/4, -z'
'-x, y-1/4, z-1/4'
'x-1/4, -y, z-1/4'
'-x, -y+1/2, -z+1/2'
'x-1/4, y+1/4, -z+1/2'
'-x, y+1/4, z+1/4'
'x-1/4, -y+1/2, z+1/4'
'-x+1/2, -y, -z+1/2'
'x+1/4, y-1/4, -z+1/2'
'-x+1/2, y-1/4, z+1/4'
'x+1/4, -y, z+1/4'
'-x+1/2, -y+1/2, -z'
'x+1/4, y+1/4, -z'
'-x+1/2, y+1/4, z-1/4'
'x+1/4, -y+1/2, z-1/4'
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
C1 C 0.4329(3) 0.16316(18) -0.0468(2) 0.0310(9) Uani 1 1 d .
C2 C 0.4733(3) 0.20260(18) -0.00430(17) 0.0319(9) Uani 1 1 d .
C3 C 0.5794(4) 0.2053(2) 0.0068(2) 0.0416(11) Uani 1 1 d .
H3 H 0.6270 0.1827 -0.0113 0.050 Uiso 1 1 calc R
C4 C 0.6102(3) 0.2429(3) 0.0454(3) 0.0451(14) Uani 1 1 d .
H4 H 0.6811 0.2464 0.0519 0.054 Uiso 1 1 calc R
C5 C 0.4429(3) 0.27088(18) 0.06552(19) 0.0340(9) Uani 1 1 d .
C6 C 0.4051(3) 0.2345(2) 0.0251(2) 0.0374(10) Uani 1 1 d .
H6 H 0.3341 0.2321 0.0185 0.045 Uiso 1 1 calc R
Cd1 Cd 0.3750 0.092122(16) -0.1250 0.0242(2) Uani 1 2 d S
N1 N 0.5449(3) 0.27523(15) 0.07489(16) 0.0337(8) Uani 1 1 d .
N2 N 0.3780(3) 0.3014(3) 0.0967(3) 0.0582(17) Uani 1 1 d .
H2A H 0.4025 0.3410 0.0987 0.087 Uiso 1 1 d .
H2B H 0.3170 0.3025 0.0840 0.087 Uiso 1 1 d .
O1 O 0.3386(3) 0.16495(17) -0.05967(17) 0.0468(10) Uani 1 1 d .
O2 O 0.4960(3) 0.12917(13) -0.06815(15) 0.0338(7) 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'
Cd Cd -0.8075 1.2024 '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'
H H 0.0000 0.0000 '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
O1 C1 O2 122.4(4) . .
O1 C1 C2 119.6(4) . .
O2 C1 C2 118.0(4) . .
C6 C2 C3 119.7(4) . .
C6 C2 C1 119.8(4) . .
C3 C2 C1 120.4(4) . .
C4 C3 C2 117.0(4) . .
C4 C3 H3 121.5 . .
C2 C3 H3 121.5 . .
N1 C4 C3 124.6(4) . .
N1 C4 H4 117.7 . .
C3 C4 H4 117.7 . .
N1 C5 N2 117.8(4) . .
N1 C5 C6 120.7(4) . .
N2 C5 C6 121.5(4) . .
C2 C6 C5 119.8(4) . .
C2 C6 H6 120.1 . .
C5 C6 H6 120.1 . .
N1 Cd1 N1 91.3(2) 19_655 18
N1 Cd1 O2 107.45(12) 19_655 .
N1 Cd1 O2 103.73(14) 18 .
N1 Cd1 O2 103.73(14) 19_655 12_554
N1 Cd1 O2 107.45(12) 18 12_554
O2 Cd1 O2 134.80(16) . 12_554
N1 Cd1 O1 163.38(13) 19_655 .
N1 Cd1 O1 92.21(15) 18 .
O2 Cd1 O1 55.96(12) . .
O2 Cd1 O1 90.68(14) 12_554 .
N1 Cd1 O1 92.21(15) 19_655 12_554
N1 Cd1 O1 163.38(13) 18 12_554
O2 Cd1 O1 90.68(14) . 12_554
O2 Cd1 O1 55.95(12) 12_554 12_554
O1 Cd1 O1 89.0(2) . 12_554
N1 Cd1 C1 99.43(15) 19_655 12_554
N1 Cd1 C1 135.46(13) 18 12_554
O2 Cd1 C1 113.63(13) . 12_554
O2 Cd1 C1 28.02(13) 12_554 12_554
O1 Cd1 C1 89.37(17) . 12_554
O1 Cd1 C1 27.95(15) 12_554 12_554
C5 N1 C4 118.2(4) . .
C5 N1 Cd1 126.7(3) . 30
C4 N1 Cd1 114.3(3) . 30
C5 N2 H2A 109.7 . .
C5 N2 H2B 112.0 . .
H2A N2 H2B 106.7 . .
C1 O1 Cd1 87.8(3) . .
C1 O2 Cd1 93.9(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.256(6) .
C1 O2 1.261(6) .
C1 C2 1.502(6) .
C2 C6 1.369(6) .
C2 C3 1.395(6) .
C3 C4 1.368(7) .
C3 H3 0.9300 .
C4 N1 1.353(6) .
C4 H4 0.9300 .
C5 N1 1.337(5) .
C5 N2 1.350(6) .
C5 C6 1.410(6) .
C6 H6 0.9300 .
Cd1 N1 2.263(4) 19_655
Cd1 N1 2.263(4) 18
Cd1 O2 2.279(3) .
Cd1 O2 2.280(3) 12_554
Cd1 O1 2.415(4) .
Cd1 O1 2.415(4) 12_554
Cd1 C1 2.678(4) 12_554
N1 Cd1 2.263(4) 30
N2 H2A 0.9892 .
N2 H2B 0.8465 .
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
O1 C1 C2 C6 9.1(7) . .
O2 C1 C2 C6 -170.9(5) . .
O1 C1 C2 C3 -173.4(5) . .
O2 C1 C2 C3 6.6(7) . .
C6 C2 C3 C4 -3.4(8) . .
C1 C2 C3 C4 179.1(5) . .
C2 C3 C4 N1 3.1(10) . .
C3 C2 C6 C5 1.6(8) . .
C1 C2 C6 C5 179.1(5) . .
N1 C5 C6 C2 0.9(8) . .
N2 C5 C6 C2 -177.5(6) . .
N2 C5 N1 C4 177.1(6) . .
C6 C5 N1 C4 -1.4(8) . .
N2 C5 N1 Cd1 -14.4(7) . 30
C6 C5 N1 Cd1 167.0(4) . 30
C3 C4 N1 C5 -0.6(9) . .
C3 C4 N1 Cd1 -170.5(5) . 30
O2 C1 O1 Cd1 -1.8(5) . .
C2 C1 O1 Cd1 178.3(4) . .
N1 Cd1 O1 C1 4.0(7) 19_655 .
N1 Cd1 O1 C1 106.1(3) 18 .
O2 Cd1 O1 C1 1.0(3) . .
O2 Cd1 O1 C1 -146.4(3) 12_554 .
O1 Cd1 O1 C1 -90.5(3) 12_554 .
C1 Cd1 O1 C1 -118.4(3) 12_554 .
O1 C1 O2 Cd1 1.9(5) . .
C2 C1 O2 Cd1 -178.2(4) . .
N1 Cd1 O2 C1 179.9(3) 19_655 .
N1 Cd1 O2 C1 -84.3(3) 18 .
O2 Cd1 O2 C1 48.4(3) 12_554 .
O1 Cd1 O2 C1 -1.0(3) . .
O1 Cd1 O2 C1 87.4(3) 12_554 .
C1 Cd1 O2 C1 70.9(4) 12_554 .
