#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:02:33 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180527 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/96/7219633.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_7219633
loop_
_publ_author_name
'Zhang, Lingjuan'
'Han, Cai-Yun'
'Dang, Qin-Qin'
'Wang, Yanhong'
'Zhang, Xian-Ming'
_publ_section_title
;
 Solvent-Free Heterogeneous Catalysis for Cyanosilylation in a Modified
 Sodalite-typed Cu(II)-MOF
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C4RA16350H
_journal_year                    2015
_chemical_formula_moiety         '0.33(C72 H24 Cl0.84 Cu12 N96 O12), 0.72(O1)'
_chemical_formula_sum            'C24 H16 Cl0.31 Cu4 N32 O4.69'
_chemical_formula_weight         1092.90
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      cubic
_space_group_IT_number           221
_space_group_name_Hall           '-P 4 2 3'
_space_group_name_H-M_alt        'P m -3 m'
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-10-23
_audit_creation_method
;
  Olex2 1.2
  (compiled 2012.05.09 svn.r2324, GUI svn.r4230)
;
_audit_update_record
;
2014-11-25 deposited with the CCDC.
2015-02-23 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            3
_cell_length_a                   18.6233(12)
_cell_length_b                   18.6233(12)
_cell_length_c                   18.6233(12)
_cell_measurement_temperature    293(2)
_cell_volume                     6459.1(7)
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1427
_diffrn_reflns_av_unetI/netI     0.0901
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6572
_diffrn_reflns_theta_full        26.35
_diffrn_reflns_theta_max         26.35
_diffrn_reflns_theta_min         2.68
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.022
_exptl_absorpt_correction_T_max  0.8218
_exptl_absorpt_correction_T_min  0.8065
_exptl_crystal_density_diffrn    0.843
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             1628
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         1.157
_refine_diff_density_min         -0.730
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     48
_refine_ls_number_reflns         1366
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0705
_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)+(0.1215P)²+1.1377P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2072
_refine_ls_wR_factor_ref         0.2205
_reflns_number_gt                1016
_reflns_number_total             1366
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra16350h2.cif
_cod_data_source_block           1-20130311-sr
_cod_database_code               7219633
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-y, x, z'
3 'x, -y, -z'
4 'z, x, y'
5 '-x, -y, z'
6 '-y, -x, -z'
7 'y, x, -z'
8 'z, -y, x'
9 '-x, z, y'
10 '-z, x, -y'
11 'z, -x, -y'
12 'y, z, x'
13 'y, -x, z'
14 '-x, y, -z'
15 '-z, -x, y'
16 '-z, -y, -x'
17 '-x, -z, -y'
18 'z, y, -x'
19 'x, z, -y'
20 '-z, y, x'
21 '-y, -z, x'
22 'y, -z, -x'
23 '-y, z, -x'
24 'x, -z, y'
25 '-x, -y, -z'
26 'y, -x, -z'
27 '-x, y, z'
28 '-z, -x, -y'
29 'x, y, -z'
30 'y, x, z'
31 '-y, -x, z'
32 '-z, y, -x'
33 'x, -z, -y'
34 'z, -x, y'
35 '-z, x, y'
36 '-y, -z, -x'
37 '-y, x, -z'
38 'x, -y, z'
39 'z, x, -y'
40 'z, y, x'
41 'x, z, y'
42 '-z, -y, x'
43 '-x, -z, y'
44 'z, -y, -x'
45 'y, z, -x'
46 '-y, z, x'
47 'y, -z, x'
48 '-x, z, -y'
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 0.5000 0.13144(5) 0.0000 0.0248(4) Uani 1 4 d S . .
O1 O 0.5000 0.0000 0.0000 0.020(3) Uani 0.73(3) 16 d SP A 2
Cl1 Cl 0.5000 0.0000 0.0000 0.020(3) Uani 0.27(3) 16 d SP . 1
N1 N 0.36899(15) 0.17389(17) 0.08854(17) 0.0280(8) Uani 1 1 d . . .
N2 N 0.42462(15) 0.12873(15) 0.07781(15) 0.0212(7) Uani 1 1 d . . .
C1 C 0.2402(2) 0.2402(2) 0.1483(3) 0.0317(13) Uani 1 2 d S A .
H1 H 0.2604 0.2604 0.1073 0.038 Uiso 1 2 calc SR . .
C2 C 0.2709(3) 0.1792(2) 0.1792(2) 0.0334(14) Uani 1 2 d S . .
C3 C 0.3362(3) 0.1471(2) 0.1471(2) 0.0279(12) Uani 1 2 d S . .
O2 O 0.5000 0.2601(5) 0.0000 0.111(4) Uani 1 4 d S A .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.0149(5) 0.0433(7) 0.0161(5) 0.000 0.000 0.000
O1 0.035(4) 0.012(3) 0.012(3) 0.000 0.000 0.000
Cl1 0.035(4) 0.012(3) 0.012(3) 0.000 0.000 0.000
N1 0.0253(16) 0.0296(17) 0.0291(17) 0.0068(14) 0.0068(14) 0.0111(14)
N2 0.0183(14) 0.0236(16) 0.0218(15) 0.0034(12) 0.0026(14) 0.0065(12)
C1 0.0315(18) 0.0315(18) 0.032(3) 0.0153(19) 0.0153(19) 0.010(3)
C2 0.028(3) 0.0363(19) 0.0363(19) 0.008(3) 0.0166(19) 0.0166(19)
C3 0.025(3) 0.0294(17) 0.0294(17) 0.007(2) 0.0108(18) 0.0108(18)
O2 0.157(9) 0.056(5) 0.120(8) 0.000 0.000 0.000
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'
Cl Cl 0.1484 0.1585 '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'
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'
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
N2 Cu1 N2 91.78(15) 29 .
N2 Cu1 N2 177.13(16) 29 27_655
N2 Cu1 N2 88.15(15) . 27_655
N2 Cu1 N2 88.15(15) 29 14_655
N2 Cu1 N2 177.13(16) . 14_655
N2 Cu1 N2 91.78(15) 27_655 14_655
N2 Cu1 O2 91.44(8) 29 .
N2 Cu1 O2 91.44(8) . .
N2 Cu1 O2 91.44(8) 27_655 .
N2 Cu1 O2 91.44(8) 14_655 .
C3 N1 N2 103.7(3) . .
N1 N2 Cu1 128.7(2) . .
N2 N2 Cu1 121.70(8) 41 .
N2 N2 N1 109.63(17) 41 .
C2 C1 C2 119.8(5) 4 .
C1 C2 C1 120.2(5) 12 .
C1 C2 C3 119.9(3) 12 .
C1 C2 C3 119.9(3) . .
N1 C3 N1 113.3(4) . 41
N1 C3 C2 123.4(2) . .
N1 C3 C2 123.4(2) 41 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N2 2.018(3) 29
Cu1 N2 2.018(3) .
Cu1 N2 2.018(3) 27_655
Cu1 N2 2.018(3) 14_655
Cu1 O2 2.396(9) .
N1 N2 1.349(4) .
N1 C3 1.346(4) .
N2 N2 1.341(6) 41
C1 C2 1.397(4) 4
C1 C2 1.397(4) .
C2 C1 1.397(4) 12
C2 C3 1.480(7) .
C3 N1 1.346(4) 41
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 0.000 0.000 0.000 1011 216 ' '
2 -0.020 0.444 0.456 3228 545 ' '
