#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:14:25 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180418 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/87/7208707.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_7208707
loop_
_publ_author_name
'He, Yan-Ping'
'Tan, Yan-Xi'
'Zhang, Jian'
_publ_section_title
;
 Deliberate design of a neutral heterometallic organic framework
 containing a record 25-fold interpenetrating diamondoid network
;
_journal_issue                   20
_journal_name_full               CrystEngComm
_journal_page_first              6359
_journal_paper_doi               10.1039/c2ce25605c
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C48 H32 Cd Cu2 N4 O8'
_chemical_formula_weight         1032.26
_chemical_name_systematic
;
?
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :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            4
_cell_length_a                   18.5081(5)
_cell_length_b                   18.5081(5)
_cell_length_c                   13.2016(9)
_cell_measurement_reflns_used    827
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      3.18
_cell_volume                     4522.2(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_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      293(2)
_diffrn_detector_area_resol_mean none
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_sigmaI/netI    0.0484
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2871
_diffrn_reflns_theta_full        24.65
_diffrn_reflns_theta_max         24.65
_diffrn_reflns_theta_min         2.90
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.455
_exptl_absorpt_correction_T_max  0.865
_exptl_absorpt_correction_T_min  0.756
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2072
_exptl_crystal_size_max          .23
_exptl_crystal_size_mid          .16
_exptl_crystal_size_min          .10
_refine_diff_density_max         1.172
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         1435
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0513
_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)+(0.1116P)²+8.9567P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1596
_refine_ls_wR_factor_ref         0.1712
_reflns_number_gt                1192
_reflns_number_total             1915
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25605c.txt
_cod_data_source_block           a
_cod_original_sg_symbol_H-M      I4(1)/a
_cod_database_code               7208707
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 1.4994(3) 0.52138(16) -0.4880(4) 0.0765(13) Uani 0.50 1 d P . .
Cd1 Cd 1.0000 0.2500 0.1250 0.0307(4) Uani 1 4 d S . .
O1A O 1.0523(6) 0.3479(7) 0.0144(8) 0.080(3) Uani 0.70 1 d P A 1
O2A O 1.1087(9) 0.2515(10) 0.0263(14) 0.104(5) Uani 0.70 1 d P A 1
O1B O 1.058(2) 0.294(3) -0.011(2) 0.116(18) Uani 0.30 1 d P A 2
O2B O 1.1359(19) 0.281(2) 0.096(3) 0.124(13) Uani 0.30 1 d P A 2
N1 N 1.4276(4) 0.4673(7) -0.4103(6) 0.083(3) Uani 1 1 d . . .
C2 C 1.1518(4) 0.4003(5) -0.1257(6) 0.062(2) Uani 1 1 d . . .
H2A H 1.1087 0.4255 -0.1173 0.074 Uiso 1 1 calc R . .
C3 C 1.1633(4) 0.3367(5) -0.0725(6) 0.054(2) Uani 1 1 d . A .
C4 C 1.2031(4) 0.4264(5) -0.1905(6) 0.056(2) Uani 1 1 d . . .
H4A H 1.1950 0.4696 -0.2248 0.067 Uiso 1 1 calc R . .
C5 C 1.2673(4) 0.3891(4) -0.2056(6) 0.050(2) Uani 1 1 d . . .
C6 C 1.4159(6) 0.3978(8) -0.3986(9) 0.094(4) Uani 1 1 d . . .
H6A H 1.4437 0.3653 -0.4355 0.113 Uiso 1 1 calc R . .
C9 C 1.3230(4) 0.4163(4) -0.2773(6) 0.051(2) Uani 1 1 d . . .
C10 C 1.3882(5) 0.5128(6) -0.3569(7) 0.071(3) Uani 1 1 d . . .
H10A H 1.3960 0.5621 -0.3641 0.085 Uiso 1 1 calc R . .
C11 C 1.2266(6) 0.3025(5) -0.0847(9) 0.084(3) Uani 1 1 d . . .
H11A H 1.2361 0.2613 -0.0466 0.101 Uiso 1 1 calc R . .
C12 C 1.3354(4) 0.4889(5) -0.2902(6) 0.060(2) Uani 1 1 d . . .
H12A H 1.3081 0.5223 -0.2540 0.072 Uiso 1 1 calc R . .
C13 C 1.2780(5) 0.3269(5) -0.1524(8) 0.078(3) Uani 1 1 d . . .
H13A H 1.3203 0.3006 -0.1618 0.094 Uiso 1 1 calc R . .
C16 C 1.3637(6) 0.3710(5) -0.3333(8) 0.081(3) Uani 1 1 d . . .
H16A H 1.3567 0.3214 -0.3281 0.098 Uiso 1 1 calc R . .
C17 C 1.1083(6) 0.3072(5) -0.0022(7) 0.049(2) 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'
Cu Cu 0.3201 1.2651 '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
Cu1 Cu1 N1 79.8(7) 9_864 9_864
Cu1 Cu1 N1 74.8(7) 9_864 .
N1 Cu1 N1 154.57(19) 9_864 .
O1B Cd1 O1B 73.5(14) 6_654 .
O1B Cd1 O1B 129.9(9) 6_654 12_756
O1B Cd1 O1B 129.9(9) . 12_756
O1B Cd1 O1B 129.9(9) 6_654 15_665
O1B Cd1 O1B 129.9(9) . 15_665
O1B Cd1 O1B 73.5(14) 12_756 15_665
O1B Cd1 O2A 32.8(14) 6_654 6_654
O1B Cd1 O2A 88.2(13) . 6_654
O1B Cd1 O2A 97.9(10) 12_756 6_654
O1B Cd1 O2A 137.1(18) 15_665 6_654
O1B Cd1 O2A 137.1(18) 6_654 12_756
O1B Cd1 O2A 97.9(10) . 12_756
O1B Cd1 O2A 32.8(14) 12_756 12_756
O1B Cd1 O2A 88.2(13) 15_665 12_756
O2A Cd1 O2A 107.2(5) 6_654 12_756
O1B Cd1 O2A 88.2(13) 6_654 .
O1B Cd1 O2A 32.8(14) . .
O1B Cd1 O2A 137.1(18) 12_756 .
O1B Cd1 O2A 97.9(10) 15_665 .
O2A Cd1 O2A 114.2(10) 6_654 .
O2A Cd1 O2A 107.2(5) 12_756 .
O1B Cd1 O2A 97.9(10) 6_654 15_665
O1B Cd1 O2A 137.1(18) . 15_665
O1B Cd1 O2A 88.2(13) 12_756 15_665
O1B Cd1 O2A 32.8(14) 15_665 15_665
O2A Cd1 O2A 107.2(5) 6_654 15_665
O2A Cd1 O2A 114.2(10) 12_756 15_665
O2A Cd1 O2A 107.2(5) . 15_665
O1B Cd1 O1A 24.9(12) 6_654 6_654
O1B Cd1 O1A 88.8(9) . 6_654
O1B Cd1 O1A 132.0(17) 12_756 6_654
O1B Cd1 O1A 105.0(13) 15_665 6_654
O2A Cd1 O1A 49.8(5) 6_654 6_654
O2A Cd1 O1A 156.1(6) 12_756 6_654
O2A Cd1 O1A 90.9(6) . 6_654
O2A Cd1 O1A 73.5(5) 15_665 6_654
O1B Cd1 O1A 132.0(17) 6_654 15_665
O1B Cd1 O1A 105.0(13) . 15_665
O1B Cd1 O1A 88.8(9) 12_756 15_665
O1B Cd1 O1A 24.9(12) 15_665 15_665
O2A Cd1 O1A 156.1(6) 6_654 15_665
O2A Cd1 O1A 90.9(6) 12_756 15_665
O2A Cd1 O1A 73.5(5) . 15_665
O2A Cd1 O1A 49.8(5) 15_665 15_665
O1A Cd1 O1A 109.6(3) 6_654 15_665
O1B Cd1 O1A 88.8(9) 6_654 .
O1B Cd1 O1A 24.9(12) . .
O1B Cd1 O1A 105.0(13) 12_756 .
O1B Cd1 O1A 132.0(17) 15_665 .
O2A Cd1 O1A 90.9(6) 6_654 .
O2A Cd1 O1A 73.5(5) 12_756 .
O2A Cd1 O1A 49.8(5) . .
O2A Cd1 O1A 156.1(6) 15_665 .
O1A Cd1 O1A 109.2(5) 6_654 .
O1A Cd1 O1A 109.6(3) 15_665 .
O1B Cd1 O1A 105.0(13) 6_654 12_756
O1B Cd1 O1A 132.0(17) . 12_756
O1B Cd1 O1A 24.9(12) 12_756 12_756
O1B Cd1 O1A 88.8(9) 15_665 12_756
O2A Cd1 O1A 73.5(5) 6_654 12_756
O2A Cd1 O1A 49.8(5) 12_756 12_756
O2A Cd1 O1A 156.1(6) . 12_756
O2A Cd1 O1A 90.9(6) 15_665 12_756
O1A Cd1 O1A 109.6(3) 6_654 12_756
O1A Cd1 O1A 109.2(5) 15_665 12_756
O1A Cd1 O1A 109.6(3) . 12_756
C17 O1A Cd1 89.3(7) . .
C17 O2A Cd1 101.0(10) . .
C17 O1B Cd1 117(3) . .
C17 O2B Cd1 82.3(18) . .
C6 N1 C10 118.1(8) . .
C6 N1 Cu1 107.8(8) . 9_864
C10 N1 Cu1 134.0(9) . 9_864
C6 N1 Cu1 132.5(8) . .
C10 N1 Cu1 109.3(8) . .
Cu1 N1 Cu1 25.43(19) 9_864 .
C4 C2 C3 120.7(8) . .
C4 C2 H2A 119.7 . .
C3 C2 H2A 119.7 . .
C11 C3 C2 118.3(7) . .
C11 C3 C17 120.1(9) . .
C2 C3 C17 121.6(8) . .
C2 C4 C5 120.6(8) . .
C2 C4 H4A 119.7 . .
C5 C4 H4A 119.7 . .
C13 C5 C4 118.0(7) . .
C13 C5 C9 120.9(7) . .
C4 C5 C9 121.1(7) . .
N1 C6 C16 122.5(10) . .
N1 C6 H6A 118.7 . .
C16 C6 H6A 118.7 . .
C16 C9 C12 116.6(8) . .
C16 C9 C5 121.8(8) . .
C12 C9 C5 121.6(7) . .
N1 C10 C12 121.8(10) . .
N1 C10 H10A 119.1 . .
C12 C10 H10A 119.1 . .
C3 C11 C13 121.6(9) . .
C3 C11 H11A 119.2 . .
C13 C11 H11A 119.2 . .
C9 C12 C10 120.4(9) . .
C9 C12 H12A 119.8 . .
C10 C12 H12A 119.8 . .
C5 C13 C11 120.7(8) . .
C5 C13 H13A 119.7 . .
C11 C13 H13A 119.7 . .
C9 C16 C6 120.6(10) . .
C9 C16 H16A 119.7 . .
C6 C16 H16A 119.7 . .
O1B C17 O2A 79(3) . .
O1B C17 O1A 53(3) . .
O2A C17 O1A 119.5(12) . .
O1B C17 C3 133(2) . .
O2A C17 C3 123.7(12) . .
O1A C17 C3 116.1(9) . .
O1B C17 O2B 110(3) . .
O2A C17 O2B 51.9(19) . .
O1A C17 O2B 108.7(14) . .
C3 C17 O2B 115.7(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 Cu1 0.853(5) 9_864
Cu1 N1 1.916(9) 9_864
Cu1 N1 1.954(9) .
Cd1 O1B 2.24(3) 6_654
Cd1 O1B 2.24(3) .
Cd1 O1B 2.24(3) 12_756
Cd1 O1B 2.24(3) 15_665
Cd1 O2A 2.398(13) 6_654
Cd1 O2A 2.398(13) 12_756
Cd1 O2A 2.398(13) .
Cd1 O2A 2.398(13) 15_665
Cd1 O1A 2.520(10) 6_654
Cd1 O1A 2.520(10) 15_665
Cd1 O1A 2.520(10) .
Cd1 O1A 2.520(10) 12_756
O1A C17 1.300(16) .
O2A C17 1.099(16) .
O1B C17 0.97(3) .
O2B C17 1.48(4) .
N1 C6 1.314(14) .
N1 C10 1.318(14) .
N1 Cu1 1.916(9) 9_864
C2 C4 1.366(11) .
C2 C3 1.388(13) .
C2 H2A 0.9300 .
C3 C11 1.342(12) .
C3 C17 1.482(12) .
C4 C5 1.388(11) .
C4 H4A 0.9300 .
C5 C13 1.364(11) .
C5 C9 1.487(11) .
C6 C16 1.386(15) .
C6 H6A 0.9300 .
C9 C16 1.348(12) .
C9 C12 1.374(11) .
C10 C12 1.388(12) .
C10 H10A 0.9300 .
C11 C13 1.381(12) .
C11 H11A 0.9300 .
C12 H12A 0.9300 .
C13 H13A 0.9300 .
C16 H16A 0.9300 .
