#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:20:38 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180473 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/42/7214256.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_7214256
loop_
_publ_author_name
'Song, Yuna'
'Yin, Xinbo'
'Tu, Binbin'
'Pang, Qingqing'
'Li, Haiwei'
'Ren, Xiaoqian'
'Wang, Bo'
'Li, Qiaowei'
_publ_section_title
;
 Metal--organic frameworks constructed from mixed infinite inorganic units
 and adenine
;
_journal_issue                   15
_journal_name_full               CrystEngComm
_journal_page_first              3082
_journal_paper_doi               10.1039/c3ce42556h
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C22 H32 Cd3 N10 O10'
_chemical_formula_weight         933.78
_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                 95.271(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.1560(12)
_cell_length_b                   12.1449(16)
_cell_length_c                   14.1202(19)
_cell_measurement_reflns_used    468
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.76
_cell_measurement_theta_min      1.95
_cell_volume                     1563.5(4)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0699
_diffrn_reflns_av_sigmaI/netI    0.0843
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8415
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    2.089
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.983
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             916
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.658
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.487
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         3187
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.487
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0294
_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)+(0.0988P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0726
_refine_ls_wR_factor_ref         0.0817
_reflns_number_gt                2193
_reflns_number_total             3187
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce42556h2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7214256
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 -0.14083(3) 1.12527(2) 0.209579(18) 0.02851(11) Uani 1 1 d .
Cd2 Cd 0.0000 1.0000 0.0000 0.02721(12) Uani 1 2 d S
N6 N 0.4191(4) 0.5470(3) 0.1171(2) 0.0444(10) Uani 1 1 d .
H6A H 0.4817 0.5012 0.0979 0.053 Uiso 1 1 calc R
H6B H 0.3944 0.5430 0.1744 0.053 Uiso 1 1 calc R
N5 N 0.4039(4) 0.6268(3) -0.0321(2) 0.0347(8) Uani 1 1 d .
N2 N 0.1226(4) 0.8533(3) 0.0518(2) 0.0305(8) Uani 1 1 d .
C4 C 0.3604(5) 0.6244(3) 0.0582(3) 0.0328(9) Uani 1 1 d .
C3 C 0.2622(4) 0.7038(3) 0.0824(3) 0.0290(9) Uani 1 1 d .
C2 C 0.2125(4) 0.7806(3) 0.0126(3) 0.0263(8) Uani 1 1 d .
N4 N -0.2516(4) 1.2194(3) 0.0786(2) 0.0303(8) Uani 1 1 d .
O1 O -0.1987(4) 0.9437(3) 0.0864(2) 0.0542(9) Uani 1 1 d .
C6 C -0.3075(5) 0.9414(4) 0.1316(3) 0.0398(11) Uani 1 1 d .
N1 N -0.2017(4) 1.2292(2) 0.3338(2) 0.0305(8) Uani 1 1 d .
O2 O -0.3267(4) 1.0050(3) 0.1988(2) 0.0546(9) Uani 1 1 d .
C5 C 0.3476(5) 0.7019(3) -0.0924(3) 0.0353(10) Uani 1 1 d .
H5 H 0.3798 0.6993 -0.1529 0.042 Uiso 1 1 calc R
C1 C 0.1222(5) 0.8177(3) 0.1425(3) 0.0352(10) Uani 1 1 d .
H1 H 0.0686 0.8536 0.1861 0.042 Uiso 1 1 calc R
C7 C -0.4270(6) 0.8602(5) 0.1069(4) 0.084(2) Uani 1 1 d .
H7A H -0.4718 0.8751 0.0440 0.126 Uiso 1 1 calc R
H7B H -0.4994 0.8661 0.1517 0.126 Uiso 1 1 calc R
H7C H -0.3869 0.7871 0.1090 0.126 Uiso 1 1 calc R
O10 O 0.0744(3) 1.0973(2) 0.14355(19) 0.0353(7) Uani 1 1 d .
O11 O -0.0454(4) 0.9966(3) 0.3277(2) 0.0520(9) Uani 1 1 d D
O12 O 0.0711(4) 1.2670(3) 0.1954(2) 0.0539(9) Uani 1 1 d .
C21 C 0.1364(5) 1.1903(4) 0.1580(3) 0.0374(10) Uani 1 1 d .
C30 C 0.2880(6) 1.2042(6) 0.1304(5) 0.084(2) Uani 1 1 d .
H30A H 0.2843 1.2250 0.0646 0.125 Uiso 1 1 calc R
H30B H 0.3405 1.1360 0.1398 0.125 Uiso 1 1 calc R
H30C H 0.3372 1.2605 0.1689 0.125 Uiso 1 1 calc R
C40 C 0.0961(7) 0.9977(5) 0.3747(5) 0.084(2) Uani 1 1 d .
H40A H 0.1648 0.9758 0.3298 0.101 Uiso 1 1 calc R
H40B H 0.1007 0.9426 0.4246 0.101 Uiso 1 1 calc R
C41 C 0.1449(8) 1.1024(5) 0.4170(5) 0.090(2) Uani 1 1 d .
H41A H 0.1425 1.1579 0.3684 0.135 Uiso 1 1 calc R
H41B H 0.2433 1.0949 0.4462 0.135 Uiso 1 1 calc R
H41C H 0.0812 1.1235 0.4641 0.135 Uiso 1 1 calc R
H100 H -0.085(6) 0.927(4) 0.317(4) 0.08(2) Uiso 1 1 d 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'
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'
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
O2 Cd1 N1 100.16(12) . .
O2 Cd1 O10 123.71(11) . .
N1 Cd1 O10 132.89(11) . .
O2 Cd1 N4 89.63(13) . .
N1 Cd1 N4 102.78(11) . .
O10 Cd1 N4 94.48(11) . .
O2 Cd1 O11 81.23(13) . .
N1 Cd1 O11 85.68(12) . .
O10 Cd1 O11 85.04(12) . .
N4 Cd1 O11 168.57(12) . .
O2 Cd1 O12 171.75(11) . .
N1 Cd1 O12 85.96(11) . .
O10 Cd1 O12 52.56(10) . .
N4 Cd1 O12 83.58(11) . .
O11 Cd1 O12 104.91(12) . .
N2 Cd2 N2 180.0 3_575 .
N2 Cd2 O1 90.71(12) 3_575 .
N2 Cd2 O1 89.29(12) . .
N2 Cd2 O1 89.29(12) 3_575 3_575
N2 Cd2 O1 90.71(12) . 3_575
O1 Cd2 O1 180.0 . 3_575
N2 Cd2 O10 88.79(11) 3_575 .
N2 Cd2 O10 91.21(11) . .
O1 Cd2 O10 83.06(11) . .
O1 Cd2 O10 96.94(11) 3_575 .
N2 Cd2 O10 91.21(11) 3_575 3_575
N2 Cd2 O10 88.79(11) . 3_575
O1 Cd2 O10 96.94(11) . 3_575
O1 Cd2 O10 83.06(11) 3_575 3_575
O10 Cd2 O10 180.0 . 3_575
C5 N5 C4 119.1(3) . .
C1 N2 C2 103.5(3) . .
C1 N2 Cd2 122.0(3) . .
C2 N2 Cd2 134.5(2) . .
N6 C4 N5 117.5(4) . .
N6 C4 C3 124.8(4) . .
N5 C4 C3 117.8(4) . .
C4 C3 N1 133.4(4) . 2_545
C4 C3 C2 117.8(3) . .
N1 C3 C2 108.8(3) 2_545 .
N2 C2 N4 127.2(3) . 3_575
N2 C2 C3 108.3(3) . .
N4 C2 C3 124.5(3) 3_575 .
C5 N4 C2 111.9(3) 3_575 3_575
C5 N4 Cd1 118.9(2) 3_575 .
C2 N4 Cd1 128.0(2) 3_575 .
C6 O1 Cd2 164.6(3) . .
O1 C6 O2 123.9(4) . .
O1 C6 C7 120.3(4) . .
O2 C6 C7 115.8(4) . .
C1 N1 C3 102.7(3) 2 2
C1 N1 Cd1 118.6(3) 2 .
C3 N1 Cd1 132.9(2) 2 .
C6 O2 Cd1 107.2(3) . .
N5 C5 N4 128.9(4) . 3_575
N1 C1 N2 116.7(4) 2_545 .
C21 O10 Cd1 101.1(3) . .
C21 O10 Cd2 131.5(3) . .
Cd1 O10 Cd2 103.35(11) . .
C40 O11 Cd1 125.9(4) . .
C21 O12 Cd1 85.9(3) . .
O12 C21 O10 120.4(4) . .
O12 C21 C30 121.4(4) . .
O10 C21 C30 118.2(4) . .
O11 C40 C41 116.0(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O2 2.237(3) .
Cd1 N1 2.272(3) .
Cd1 O10 2.281(3) .
Cd1 N4 2.326(3) .
Cd1 O11 2.392(3) .
Cd1 O12 2.615(3) .
Cd2 N2 2.195(3) 3_575
Cd2 N2 2.195(3) .
Cd2 O1 2.382(3) .
Cd2 O1 2.382(3) 3_575
Cd2 O10 2.390(3) .
Cd2 O10 2.390(3) 3_575
N6 C4 1.335(5) .
N5 C5 1.319(5) .
N5 C4 1.371(5) .
N2 C1 1.352(5) .
N2 C2 1.359(5) .
C4 C3 1.383(5) .
C3 N1 1.386(5) 2_545
C3 C2 1.403(5) .
C2 N4 1.367(5) 3_575
N4 C5 1.325(5) 3_575
N4 C2 1.367(5) 3_575
O1 C6 1.232(5) .
C6 O2 1.249(5) .
C6 C7 1.490(6) .
N1 C1 1.323(5) 2
N1 C3 1.386(5) 2
C5 N4 1.325(5) 3_575
C1 N1 1.323(5) 2_545
O10 C21 1.273(5) .
O11 C40 1.401(7) .
O12 C21 1.250(5) .
C21 C30 1.485(6) .
C40 C41 1.457(8) .
