#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:52:06 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180402 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/71/7207130.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_7207130
loop_
_publ_author_name
'Cheng, Jian-Jr'
'Chang, Ya-Ting'
'Wu, Chia-Jun'
'Hsu, Yi-Fen'
'Lin, Chia-Her'
'Proserpio, Davide M.'
'Chen, Jhy-Der'
_publ_section_title
;
 Highly interpenetrated diamondoid nets of Zn(ii) and Cd(ii) coordination
 networks from mixed ligands
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              537
_journal_paper_doi               10.1039/c1ce06019h
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C40 H46 N4 O12 Zn2'
_chemical_formula_weight         905.55
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.3720(10)
_cell_angle_beta                 111.4870(10)
_cell_angle_gamma                102.4270(10)
_cell_formula_units_Z            1
_cell_length_a                   9.2535(2)
_cell_length_b                   10.2529(2)
_cell_length_c                   11.8897(3)
_cell_measurement_reflns_used    8022
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.049
_cell_measurement_theta_min      2.780
_cell_volume                     1018.47(4)
_computing_cell_refinement       'Bruker SAINTPLUS (Bruker, 2008)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2008)'
_computing_data_reduction        'Bruker SAINTPLUS'
_computing_molecular_graphics    'Bruker SHELXTL (Bruker, 2008)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0524
_diffrn_reflns_av_sigmaI/netI    0.0407
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18918
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    1.245
_exptl_absorpt_correction_T_max  0.9525
_exptl_absorpt_correction_T_min  0.8532
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             470
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.961
_refine_diff_density_min         -0.643
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         5029
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0399
_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)+(0.0802P)²+0.0012P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1245
_refine_ls_wR_factor_ref         0.1287
_reflns_number_gt                4108
_reflns_number_total             5029
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce06019h.txt
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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      P-1
_cod_database_code               7207130
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Zn Zn 0.31072(3) 0.45801(2) 0.38533(2) 0.03060(12) Uani 1 1 d .
O1 O -0.4004(3) -0.0542(2) 0.1532(3) 0.0876(10) Uani 1 1 d .
O2 O 0.3843(2) 0.5199(2) 0.25978(18) 0.0464(5) Uani 1 1 d .
O3 O 0.3740(3) 0.3068(2) 0.2186(2) 0.0516(5) Uani 1 1 d .
O4 O 0.3423(2) 0.63609(16) 0.47116(17) 0.0380(4) Uani 1 1 d .
O5 O 0.6036(2) 0.67620(16) 0.51230(17) 0.0375(4) Uani 1 1 d .
N1 N 0.0795(2) 0.3646(2) 0.3286(2) 0.0352(5) Uani 1 1 d .
N2 N -0.3995(2) 0.1569(2) 0.2136(2) 0.0410(5) Uani 1 1 d .
H2A H -0.4618 0.2055 0.2200 0.049 Uiso 1 1 calc R
C1 C -0.0343(3) 0.4217(3) 0.3385(3) 0.0406(6) Uani 1 1 d .
H1A H -0.0045 0.5107 0.3725 0.049 Uiso 1 1 calc R
C2 C -0.1920(3) 0.3543(3) 0.3008(3) 0.0432(6) Uani 1 1 d .
H2B H -0.2666 0.3975 0.3095 0.052 Uiso 1 1 calc R
C3 C -0.2397(3) 0.2221(3) 0.2497(2) 0.0375(6) Uani 1 1 d .
C4 C -0.1233(3) 0.1628(3) 0.2373(3) 0.0466(7) Uani 1 1 d .
H4A H -0.1506 0.0745 0.2019 0.056 Uiso 1 1 calc R
C5 C 0.0308(3) 0.2362(3) 0.2778(3) 0.0438(6) Uani 1 1 d .
H5A H 0.1074 0.1950 0.2699 0.053 Uiso 1 1 calc R
C6 C -0.4705(3) 0.0259(3) 0.1694(3) 0.0509(7) Uani 1 1 d .
C7 C -0.6503(4) -0.0089(3) 0.1395(4) 0.0619(9) Uani 1 1 d .
H7A H -0.6707 0.0338 0.2039 0.074 Uiso 1 1 calc R
H7B H -0.7030 0.0272 0.0647 0.074 Uiso 1 1 calc R
C8 C -0.7213(3) -0.1572(3) 0.1249(3) 0.0506(7) Uani 1 1 d .
H8A H -0.6641 -0.1949 0.1974 0.061 Uiso 1 1 calc R
H8B H -0.7084 -0.1995 0.0565 0.061 Uiso 1 1 calc R
C9 C -0.8988(3) -0.1884(3) 0.1041(3) 0.0566(8) Uani 1 1 d .
H9A H -0.9131 -0.1380 0.1678 0.068 Uiso 1 1 calc R
H9B H -0.9579 -0.1601 0.0268 0.068 Uiso 1 1 calc R
C10 C -0.9654(4) -0.3380(3) 0.1039(3) 0.0538(8) Uani 1 1 d .
H10A H -0.9020 -0.3664 0.1797 0.065 Uiso 1 1 calc R
H10B H -1.0740 -0.3518 0.1006 0.065 Uiso 1 1 calc R
C11 C -0.9665(4) -0.4250(3) 0.0000(3) 0.0490(7) Uani 1 1 d .
H11A H -0.8580 -0.4112 0.0032 0.059 Uiso 1 1 calc R
H11B H -1.0299 -0.3966 -0.0759 0.059 Uiso 1 1 calc R
C12 C 0.3985(3) 0.4266(3) 0.1959(2) 0.0325(5) Uani 1 1 d .
C13 C 0.4510(3) 0.4645(3) 0.0943(2) 0.0357(5) Uani 1 1 d .
C14 C 0.5140(3) 0.5978(3) 0.0888(2) 0.0386(6) Uani 1 1 d .
H14A H 0.5229 0.6635 0.1479 0.046 Uiso 1 1 calc R
C15 C 0.4358(3) 0.3665(3) 0.0053(3) 0.0391(6) Uani 1 1 d .
H15A H 0.3920 0.2768 0.0087 0.047 Uiso 1 1 calc R
C16 C 0.4768(3) 0.7141(2) 0.4941(2) 0.0299(5) Uani 1 1 d .
C17 C 0.4881(3) 0.8623(2) 0.4972(2) 0.0319(5) Uani 1 1 d .
C18 C 0.6332(3) 0.9513(2) 0.5150(3) 0.0418(6) Uani 1 1 d .
H18A H 0.7232 0.9188 0.5255 0.050 Uiso 1 1 calc R
C19 C 0.3561(3) 0.9123(2) 0.4831(3) 0.0412(6) Uani 1 1 d .
H19A H 0.2591 0.8535 0.4722 0.049 Uiso 1 1 calc R
O6 O 0.8457(12) 0.7085(12) 0.3773(9) 0.325(5) Uiso 1 1 d .
H6A H 0.7870 0.7009 0.4155 0.390 Uiso 1 1 calc R
C20 C 0.8986(14) 0.8407(12) 0.3684(11) 0.251(5) Uiso 1 1 d .
H20A H 0.9276 0.8491 0.2987 0.302 Uiso 1 1 calc R
H20B H 0.9903 0.8801 0.4405 0.302 Uiso 1 1 calc R
H20C H 0.8153 0.8862 0.3596 0.302 Uiso 1 1 calc R
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'
Zn Zn 0.2839 1.4301 '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 Zn O5 121.93(8) . 2_666
O2 Zn O4 97.82(8) . .
O5 Zn O4 116.11(8) 2_666 .
O2 Zn N1 115.49(9) . .
O5 Zn N1 97.54(8) 2_666 .
O4 Zn N1 108.23(8) . .
C12 O2 Zn 113.70(17) . .
C16 O4 Zn 114.69(14) . .
C16 O5 Zn 129.55(16) . 2_666
C5 N1 C1 116.5(2) . .
C5 N1 Zn 119.30(16) . .
C1 N1 Zn 124.17(17) . .
C6 N2 C3 128.2(2) . .
C6 N2 H2A 115.9 . .
C3 N2 H2A 115.9 . .
N1 C1 C2 123.0(2) . .
N1 C1 H1A 118.5 . .
C2 C1 H1A 118.5 . .
C1 C2 C3 119.7(2) . .
C1 C2 H2B 120.1 . .
C3 C2 H2B 120.1 . .
C2 C3 N2 118.2(2) . .
C2 C3 C4 117.8(2) . .
N2 C3 C4 124.1(2) . .
C5 C4 C3 118.8(2) . .
C5 C4 H4A 120.6 . .
C3 C4 H4A 120.6 . .
N1 C5 C4 124.2(2) . .
N1 C5 H5A 117.9 . .
C4 C5 H5A 117.9 . .
O1 C6 N2 123.9(3) . .
O1 C6 C7 123.1(3) . .
N2 C6 C7 112.9(2) . .
C8 C7 C6 113.1(3) . .
C8 C7 H7A 109.0 . .
C6 C7 H7A 109.0 . .
C8 C7 H7B 109.0 . .
C6 C7 H7B 109.0 . .
H7A C7 H7B 107.8 . .
C7 C8 C9 111.9(2) . .
C7 C8 H8A 109.2 . .
C9 C8 H8A 109.2 . .
C7 C8 H8B 109.2 . .
C9 C8 H8B 109.2 . .
H8A C8 H8B 107.9 . .
C10 C9 C8 111.5(3) . .
C10 C9 H9A 109.3 . .
C8 C9 H9A 109.3 . .
C10 C9 H9B 109.3 . .
C8 C9 H9B 109.3 . .
H9A C9 H9B 108.0 . .
C11 C10 C9 114.0(3) . .
C11 C10 H10A 108.7 . .
C9 C10 H10A 108.7 . .
C11 C10 H10B 108.7 . .
C9 C10 H10B 108.7 . .
H10A C10 H10B 107.6 . .
C10 C11 C11 113.9(3) . 2_345
C10 C11 H11A 108.8 . .
C11 C11 H11A 108.8 2_345 .
C10 C11 H11B 108.8 . .
C11 C11 H11B 108.8 2_345 .
H11A C11 H11B 107.7 . .
O3 C12 O2 121.8(2) . .
O3 C12 C13 120.6(2) . .
O2 C12 C13 117.6(2) . .
C14 C13 C15 120.2(2) . .
C14 C13 C12 119.5(2) . .
C15 C13 C12 120.3(2) . .
C13 C14 C15 119.7(2) . 2_665
C13 C14 H14A 120.2 . .
C15 C14 H14A 120.2 2_665 .
C13 C15 C14 120.1(2) . 2_665
C13 C15 H15A 119.9 . .
C14 C15 H15A 119.9 2_665 .
O4 C16 O5 124.3(2) . .
O4 C16 C17 118.36(19) . .
O5 C16 C17 117.3(2) . .
C19 C17 C18 119.2(2) . .
C19 C17 C16 120.8(2) . .
C18 C17 C16 119.9(2) . .
C19 C18 C17 120.1(2) 2_676 .
C19 C18 H18A 119.9 2_676 .
C17 C18 H18A 119.9 . .
C18 C19 C17 120.6(2) 2_676 .
C18 C19 H19A 119.7 2_676 .
C17 C19 H19A 119.7 . .
C20 O6 H6A 109.5 . .
O6 C20 H20A 109.5 . .
O6 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
O6 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn O2 1.9231(19) .
Zn O5 1.9611(16) 2_666
Zn O4 1.9807(16) .
Zn N1 1.995(2) .
O1 C6 1.202(3) .
O2 C12 1.265(3) .
O3 C12 1.255(3) .
O4 C16 1.255(3) .
O5 C16 1.261(3) .
O5 Zn 1.9611(16) 2_666
N1 C5 1.345(3) .
N1 C1 1.348(3) .
N2 C6 1.358(3) .
N2 C3 1.384(3) .
N2 H2A 0.8600 .
C1 C2 1.371(4) .
C1 H1A 0.9300 .
C2 C3 1.381(4) .
C2 H2B 0.9300 .
C3 C4 1.395(3) .
C4 C5 1.360(4) .
C4 H4A 0.9300 .
C5 H5A 0.9300 .
C6 C7 1.526(4) .
C7 C8 1.499(4) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 C9 1.527(4) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C10 1.524(4) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C11 1.502(5) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C11 1.530(6) 2_345
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 C13 1.489(3) .
C13 C14 1.379(4) .
C13 C15 1.389(4) .
C14 C15 1.389(4) 2_665
C14 H14A 0.9300 .
C15 C14 1.389(4) 2_665
C15 H15A 0.9300 .
C16 C17 1.499(3) .
C17 C19 1.381(3) .
C17 C18 1.391(3) .
C18 C19 1.379(3) 2_676
C18 H18A 0.9300 .
C19 C18 1.379(3) 2_676
C19 H19A 0.9300 .
O6 C20 1.359(11) .
O6 H6A 0.8200 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
