#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:49:02 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180483 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/52/7215227.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_7215227
loop_
_publ_author_name
'Timokhin, I.'
'White, A. J. P.'
'Lickiss, P. D.'
'Pettinari, C.'
'Davies, R. P.'
_publ_section_title
;
 Microporous metal--organic frameworks built from rigid tetrahedral
 tetrakis(4-tetrazolylphenyl)silane connectors
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/c4ce00486h
_journal_year                    2014
_chemical_formula_moiety         'C40 H44 Cd2 N20 O4 Si, 16(C3 H7 N O)'
_chemical_formula_sum            'C88 H156 Cd2 N36 O20 Si'
_chemical_formula_weight         2291.38
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           230
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 4bd 2c 3'
_symmetry_space_group_name_H-M   'I a -3 d'
_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            24
_cell_length_a                   36.97447(15)
_cell_length_b                   36.97447(15)
_cell_length_c                   36.97447(15)
_cell_measurement_reflns_used    51071
_cell_measurement_temperature    173
_cell_measurement_theta_max      72.2512
_cell_measurement_theta_min      1.6883
_cell_volume                     50548.2(4)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_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
_diffrn_detector_area_resol_mean 8.2556
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'OD Xcalibur PX Ultra'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0793
_diffrn_reflns_av_sigmaI/netI    0.0161
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            161857
_diffrn_reflns_theta_full        72.40
_diffrn_reflns_theta_max         72.40
_diffrn_reflns_theta_min         2.93
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.047
_exptl_absorpt_correction_T_max  0.588
_exptl_absorpt_correction_T_min  0.477
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET) 
(compiled Aug  3 2011,13:03:54) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.807
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             28944
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_platon_squeeze_details
;
 SQUEEZE suggested 15066 e/cell = 156.9 e/asu.
 Before SQUEEZE, the solvent looked like dmf (C3H7NO) = 40e.
 4dmf = 160e so this was used as the solvent present.
 4dmf per asu = 16dmf per LCd2 moiety
 
 So, atom list low by 4(C3H7NO) = C12 H28 N4 O4,
 and UNIT low by C1152 H2688 N384 O384,
 i.e. C960 H1056 N480 O96 Si24 Cd48
;
_refine_diff_density_max         0.575
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         4182
_refine_ls_number_restraints     58
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0528
_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)+(0.0523P)²+127.0912P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1293
_refine_ls_wR_factor_ref         0.1348
_reflns_number_gt                3535
_reflns_number_total             4182
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00486h2.cif
_cod_data_source_block           IMP-17Cd
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according
to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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      Ia-3d
_cod_database_code               7215227
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'y+3/4, x+1/4, -z+1/4'
'-y+3/4, -x+3/4, -z+3/4'
'y+1/4, -x+1/4, z+3/4'
'-y+1/4, x+3/4, z+1/4'
'x+3/4, z+1/4, -y+1/4'
'-x+1/4, z+3/4, y+1/4'
'-x+3/4, -z+3/4, -y+3/4'
'x+1/4, -z+1/4, y+3/4'
'z+3/4, y+1/4, -x+1/4'
'z+1/4, -y+1/4, x+3/4'
'-z+1/4, y+3/4, x+1/4'
'-z+3/4, -y+3/4, -x+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-x+1/2, y+1, -z+1'
'x+1, -y+1, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1, -x+1, -y+1/2'
'-z+1, -x+1/2, y+1'
'-z+1/2, x+1, -y+1'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1, -x+1'
'y+1, -z+1, -x+1/2'
'-y+1, -z+1/2, x+1'
'y+5/4, x+3/4, -z+3/4'
'-y+5/4, -x+5/4, -z+5/4'
'y+3/4, -x+3/4, z+5/4'
'-y+3/4, x+5/4, z+3/4'
'x+5/4, z+3/4, -y+3/4'
'-x+3/4, z+5/4, y+3/4'
'-x+5/4, -z+5/4, -y+5/4'
'x+3/4, -z+3/4, y+5/4'
'z+5/4, y+3/4, -x+3/4'
'z+3/4, -y+3/4, x+5/4'
'-z+3/4, y+5/4, x+3/4'
'-z+5/4, -y+5/4, -x+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
'-z, -x, -y'
'-z-1/2, x-1/2, y'
'z-1/2, x, -y-1/2'
'z, -x-1/2, y-1/2'
'-y, -z, -x'
'y, -z-1/2, x-1/2'
'-y-1/2, z-1/2, x'
'y-1/2, z, -x-1/2'
'-y-3/4, -x-1/4, z-1/4'
'y-3/4, x-3/4, z-3/4'
'-y-1/4, x-1/4, -z-3/4'
'y-1/4, -x-3/4, -z-1/4'
'-x-3/4, -z-1/4, y-1/4'
'x-1/4, -z-3/4, -y-1/4'
'x-3/4, z-3/4, y-3/4'
'-x-1/4, z-1/4, -y-3/4'
'-z-3/4, -y-1/4, x-1/4'
'-z-1/4, y-1/4, -x-3/4'
'z-1/4, -y-3/4, -x-1/4'
'z-3/4, y-3/4, x-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'x+1/2, -y, z'
'-x, y, z+1/2'
'-z+1/2, -x+1/2, -y+1/2'
'-z, x, y+1/2'
'z, x+1/2, -y'
'z+1/2, -x, y'
'-y+1/2, -z+1/2, -x+1/2'
'y+1/2, -z, x'
'-y, z, x+1/2'
'y, z+1/2, -x'
'-y-1/4, -x+1/4, z+1/4'
'y-1/4, x-1/4, z-1/4'
'-y+1/4, x+1/4, -z-1/4'
'y+1/4, -x-1/4, -z+1/4'
'-x-1/4, -z+1/4, y+1/4'
'x+1/4, -z-1/4, -y+1/4'
'x-1/4, z-1/4, y-1/4'
'-x+1/4, z+1/4, -y-1/4'
'-z-1/4, -y+1/4, x+1/4'
'-z+1/4, y+1/4, -x-1/4'
'z+1/4, -y-1/4, -x+1/4'
'z-1/4, y-1/4, x-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
Cd1 Cd 0.5000 0.5000 0.5000 0.05011(17) Uani 1 6 d S . .
Cd2 Cd 0.564168(8) 0.564168(8) 0.564168(8) 0.06408(17) Uani 1 3 d S A .
Si1 Si 0.7500 0.3750 0.5000 0.0490(4) Uani 1 4 d S . .
N1 N 0.56234(8) 0.49157(8) 0.51229(8) 0.0606(7) Uani 1 1 d . . .
N2 N 0.58150(8) 0.51247(9) 0.53423(8) 0.0610(7) Uani 1 1 d . . .
N3 N 0.61507(8) 0.49952(9) 0.53745(9) 0.0640(7) Uani 1 1 d . . .
C4 C 0.61505(10) 0.47014(10) 0.51643(10) 0.0587(8) Uani 1 1 d . . .
N5 N 0.58281(8) 0.46441(8) 0.50036(8) 0.0576(7) Uani 1 1 d . . .
C6 C 0.64702(9) 0.44739(10) 0.51172(9) 0.0574(8) Uani 1 1 d . . .
C7 C 0.67505(11) 0.44887(12) 0.53698(11) 0.0710(10) Uani 1 1 d . . .
H7A H 0.6733 0.4646 0.5573 0.085 Uiso 1 1 calc R . .
C8 C 0.70512(10) 0.42772(11) 0.53254(11) 0.0683(10) Uani 1 1 d . . .
H8A H 0.7241 0.4293 0.5498 0.082 Uiso 1 1 calc R . .
C9 C 0.70878(9) 0.40415(9) 0.50377(8) 0.0524(7) Uani 1 1 d . . .
C10 C 0.68050(9) 0.40284(11) 0.47911(9) 0.0616(9) Uani 1 1 d . . .
H10A H 0.6822 0.3870 0.4590 0.074 Uiso 1 1 calc R . .
C11 C 0.65001(10) 0.42394(10) 0.48308(10) 0.0616(9) Uani 1 1 d . . .
H11A H 0.6310 0.4222 0.4659 0.074 Uiso 1 1 calc R . .
O20 O 0.59518(12) 0.54615(12) 0.61405(10) 0.1088(12) Uani 1 1 d D . .
C20 C 0.6278(3) 0.5376(5) 0.6090(4) 0.138(4) Uani 0.633(15) 1 d PDU A 1
H20A H 0.6391 0.5456 0.5874 0.165 Uiso 0.633(15) 1 calc PR A 1
N21 N 0.6473(3) 0.5180(4) 0.6322(4) 0.184(5) Uani 0.633(15) 1 d PDU A 1
C22 C 0.6284(5) 0.4973(6) 0.6602(5) 0.206(7) Uani 0.633(15) 1 d PDU A 1
H22A H 0.6025 0.4963 0.6545 0.309 Uiso 0.633(15) 1 calc PR A 1
H22B H 0.6318 0.5092 0.6837 0.309 Uiso 0.633(15) 1 calc PR A 1
H22C H 0.6383 0.4728 0.6612 0.309 Uiso 0.633(15) 1 calc PR A 1
C23 C 0.6853(4) 0.5109(6) 0.6269(5) 0.247(11) Uani 0.633(15) 1 d PDU A 1
H23A H 0.6947 0.5267 0.6078 0.371 Uiso 0.633(15) 1 calc PR A 1
H23B H 0.6887 0.4856 0.6199 0.371 Uiso 0.633(15) 1 calc PR A 1
H23C H 0.6984 0.5156 0.6495 0.371 Uiso 0.633(15) 1 calc PR A 1
C20' C 0.6241(6) 0.5304(11) 0.6190(9) 0.170(9) Uiso 0.367(15) 1 d PDU A 2
H20B H 0.6429 0.5338 0.6019 0.204 Uiso 0.367(15) 1 calc PR A 2
N21' N 0.6304(8) 0.5087(9) 0.6471(8) 0.204(7) Uiso 0.367(15) 1 d PDU A 2
C22' C 0.6035(9) 0.5039(10) 0.6752(9) 0.250(19) Uiso 0.367(15) 1 d PD A 2
H22D H 0.6157 0.4986 0.6982 0.375 Uiso 0.367(15) 1 d PR A 2
H22E H 0.5874 0.4839 0.6690 0.375 Uiso 0.367(15) 1 d PR A 2
H22F H 0.5893 0.5262 0.6777 0.375 Uiso 0.367(15) 1 d PR A 2
C23' C 0.6594(8) 0.4824(7) 0.6440(8) 0.192(13) Uiso 0.367(15) 1 d PD A 2
H23D H 0.6496 0.4594 0.6351 0.288 Uiso 0.367(15) 1 calc PR A 2
H23E H 0.6705 0.4786 0.6678 0.288 Uiso 0.367(15) 1 calc PR A 2
H23F H 0.6777 0.4913 0.6270 0.288 Uiso 0.367(15) 1 calc PR A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 '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
N1 Cd1 N1 88.08(11) 9 .
N1 Cd1 N1 91.92(11) 9 53_666
N1 Cd1 N1 91.92(11) . 53_666
N1 Cd1 N1 91.92(11) 9 49_666
N1 Cd1 N1 180.000(1) . 49_666
N1 Cd1 N1 88.08(11) 53_666 49_666
N1 Cd1 N1 88.08(11) 9 5
N1 Cd1 N1 88.08(11) . 5
N1 Cd1 N1 180.0 53_666 5
N1 Cd1 N1 91.92(11) 49_666 5
N1 Cd1 N1 180.00(3) 9 57_666
N1 Cd1 N1 91.92(11) . 57_666
N1 Cd1 N1 88.08(11) 53_666 57_666
N1 Cd1 N1 88.08(11) 49_666 57_666
N1 Cd1 N1 91.92(11) 5 57_666
O20 Cd2 O20 88.64(16) 9 5
O20 Cd2 O20 88.64(16) 9 .
O20 Cd2 O20 88.64(16) 5 .
O20 Cd2 N2 90.37(13) 9 9
O20 Cd2 N2 178.07(14) 5 9
O20 Cd2 N2 92.99(13) . 9
O20 Cd2 N2 178.07(14) 9 .
O20 Cd2 N2 92.99(13) 5 .
O20 Cd2 N2 90.37(13) . .
N2 Cd2 N2 88.03(11) 9 .
O20 Cd2 N2 92.99(13) 9 5
O20 Cd2 N2 90.37(13) 5 5
O20 Cd2 N2 178.07(14) . 5
N2 Cd2 N2 88.03(11) 9 5
N2 Cd2 N2 88.03(11) . 5
C9 Si1 C9 109.37(10) 27_645 95_566
C9 Si1 C9 109.37(10) 27_645 69_765
C9 Si1 C9 109.7(2) 95_566 69_765
C9 Si1 C9 109.7(2) 27_645 .
C9 Si1 C9 109.37(10) 95_566 .
C9 Si1 C9 109.37(10) 69_765 .
N2 N1 N5 109.8(3) . .
N2 N1 Cd1 124.1(2) . .
N5 N1 Cd1 126.0(2) . .
N1 N2 N3 110.0(3) . .
N1 N2 Cd2 129.1(2) . .
N3 N2 Cd2 120.9(2) . .
C4 N3 N2 103.8(3) . .
N3 C4 N5 112.6(3) . .
N3 C4 C6 122.5(3) . .
N5 C4 C6 124.9(3) . .
N1 N5 C4 103.7(3) . .
C11 C6 C7 118.7(3) . .
C11 C6 C4 121.4(3) . .
C7 C6 C4 119.9(3) . .
C8 C7 C6 120.0(4) . .
C7 C8 C9 122.1(3) . .
C8 C9 C10 117.0(3) . .
C8 C9 Si1 120.0(3) . .
C10 C9 Si1 123.0(3) . .
C11 C10 C9 121.7(3) . .
C6 C11 C10 120.4(3) . .
C20' O20 Cd2 134.3(16) . .
C20 O20 Cd2 115.9(6) . .
O20 C20 N21 123.9(10) . .
C20 N21 C23 122.6(11) . .
C20 N21 C22 118.7(10) . .
C23 N21 C22 117.7(10) . .
O20 C20' N21' 123.7(16) . .
C20' N21' C22' 120.8(14) . .
C20' N21' C23' 118.1(15) . .
C22' N21' C23' 118.8(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N1 2.370(3) 9
Cd1 N1 2.370(3) .
Cd1 N1 2.370(3) 53_666
Cd1 N1 2.370(3) 49_666
Cd1 N1 2.370(3) 5
Cd1 N1 2.370(3) 57_666
Cd2 O20 2.272(4) 9
Cd2 O20 2.272(4) 5
Cd2 O20 2.272(4) .
Cd2 N2 2.300(3) 9
Cd2 N2 2.300(3) .
Cd2 N2 2.300(3) 5
Si1 C9 1.872(3) 27_645
Si1 C9 1.872(3) 95_566
Si1 C9 1.872(3) 69_765
Si1 C9 1.872(3) .
N1 N2 1.325(4) .
N1 N5 1.332(4) .
N2 N3 1.336(4) .
N3 C4 1.336(5) .
C4 N5 1.349(5) .
C4 C6 1.461(5) .
C6 C11 1.373(5) .
C6 C7 1.396(5) .
C7 C8 1.369(5) .
C8 C9 1.382(5) .
C9 C10 1.388(5) .
C10 C11 1.379(5) .
O20 C20' 1.232(10) .
O20 C20 1.259(8) .
C20 N21 1.335(8) .
N21 C23 1.445(9) .
N21 C22 1.464(9) .
C20' N21' 1.331(9) .
N21' C22' 1.451(9) .
N21' C23' 1.453(10) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.231 -0.006 -0.018 24477 15018 ' '
2 0.125 0.125 0.125 20 4 ' '
3 0.625 0.125 0.375 20 3 ' '
4 0.875 0.125 0.625 20 2 ' '
5 0.375 0.125 0.875 20 2 ' '
6 0.875 0.375 0.125 20 3 ' '
7 0.375 0.375 0.375 20 2 ' '
8 0.125 0.375 0.625 20 3 ' '
9 0.625 0.375 0.875 20 4 ' '
10 0.375 0.625 0.125 20 2 ' '
11 0.875 0.625 0.375 20 2 ' '
12 0.625 0.625 0.625 20 4 ' '
13 0.125 0.625 0.875 20 3 ' '
14 0.625 0.875 0.125 20 3 ' '
15 0.125 0.875 0.375 20 4 ' '
16 0.375 0.875 0.625 20 3 ' '
17 0.875 0.875 0.875 20 2 ' '
