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#$Date: 2017-05-06 01:11:01 +0300 (Sat, 06 May 2017) $
#$Revision: 196452 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/25/7042552.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_7042552
loop_
_publ_author_name
'Choi, Eunkyung'
'Ryu, Minjoo'
'Lee, Haeri'
'Jung, Ok-Sang'
_publ_section_title
;
 Enantiomeric two-fold interpenetrated 3D zinc(ii) coordination networks
 as a catalytic platform: significant difference between water within the
 cage and trace water in transesterification.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4595
_journal_page_last               4601
_journal_paper_doi               10.1039/c7dt00217c
_journal_volume                  46
_journal_year                    2017
_chemical_formula_sum            'C14 H20 Br2 N2 Si2 Zn'
_chemical_formula_weight         497.69
_space_group_crystal_system      orthorhombic
_space_group_IT_number           52
_space_group_name_Hall           '-P 2a 2bc'
_space_group_name_H-M_alt        'P n n a'
_symmetry_space_group_name_Hall  '-P 2a 2bc'
_symmetry_space_group_name_H-M   'P n n a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-01-12 deposited with the CCDC.
2017-03-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.6038(4)
_cell_length_b                   25.6130(7)
_cell_length_c                   11.8630(3)
_cell_measurement_reflns_used    9912
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.87
_cell_measurement_theta_min      2.28
_cell_volume                     4133.5(2)
_computing_cell_refinement       'Bruker AEPX2'
_computing_data_collection       'Bruker AEPX2'
_computing_data_reduction        'Bruker AEPX2'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Breeze CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            66112
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.499
_diffrn_reflns_theta_min         1.590
_exptl_absorpt_coefficient_mu    5.166
_exptl_absorpt_correction_T_max  0.226
_exptl_absorpt_correction_T_min  0.148
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_description       block
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.600
_exptl_crystal_size_min          0.410
_exptl_transmission_factor_max   0.000
_exptl_transmission_factor_min   0.000
_refine_diff_density_max         0.963
_refine_diff_density_min         -0.687
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         4291
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0298
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0285P)²+4.8231P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0677
_refine_ls_wR_factor_ref         0.0710
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3662
_reflns_number_total             4291
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt00217c2.cif
_cod_data_source_block           1522056
_cod_depositor_comments
'Adding full bibliography for 7042552--7042553.cif.'
_cod_database_code               7042552
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.148
_shelx_estimated_absorpt_t_max   0.226
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z'
'-x+1/2, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'x-1/2, -y-1/2, z-1/2'
'-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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Zn1 Zn 0.2500 0.5000 0.55836(3) 0.02744(11) Uani 1 2 d S T P
Zn2 Zn 0.04868(3) 0.2500 -0.2500 0.03229(12) Uani 1 2 d S T P
Br1 Br 0.24320(2) 0.58104(2) 0.65026(3) 0.04727(10) Uani 1 1 d . . .
Br2 Br -0.03960(3) 0.32385(2) -0.30905(3) 0.04629(10) Uani 1 1 d . . .
Si1 Si 0.06221(7) 0.38288(4) 0.21611(8) 0.0452(2) Uani 1 1 d . . .
Si2 Si 0.18183(6) 0.39754(3) 0.07929(6) 0.03172(18) Uani 1 1 d . . .
N1 N 0.13700(16) 0.49705(8) 0.44346(17) 0.0250(4) Uani 1 1 d . . .
N2 N 0.14531(18) 0.26990(9) -0.1263(2) 0.0336(5) Uani 1 1 d . . .
C1 C 0.1263(2) 0.45255(10) 0.3854(2) 0.0297(6) Uani 1 1 d . . .
H1A H 0.1682 0.4242 0.4040 0.036 Uiso 1 1 calc R U .
C2 C 0.0582(2) 0.44522(11) 0.3003(2) 0.0307(6) Uani 1 1 d . . .
C3 C -0.0028(2) 0.48725(11) 0.2775(2) 0.0326(6) Uani 1 1 d . . .
H3A H -0.0519 0.4842 0.2209 0.039 Uiso 1 1 calc R U .
C4 C 0.0070(2) 0.53353(11) 0.3363(2) 0.0319(6) Uani 1 1 d . . .
H4A H -0.0348 0.5623 0.3203 0.038 Uiso 1 1 calc R U .
C5 C 0.0781(2) 0.53723(10) 0.4183(2) 0.0271(6) Uani 1 1 d . . .
H5A H 0.0856 0.5692 0.4582 0.033 Uiso 1 1 calc R U .
C6 C 0.0988(5) 0.32823(15) 0.3117(4) 0.102(2) Uani 1 1 d . . .
H6A H 0.1621 0.3364 0.3470 0.123 Uiso 1 1 calc R U .
H6B H 0.0487 0.3237 0.3702 0.123 Uiso 1 1 calc R U .
H6C H 0.1049 0.2959 0.2679 0.123 Uiso 1 1 calc R U .
C7 C -0.0576(3) 0.3696(2) 0.1464(5) 0.107(2) Uani 1 1 d . . .
H7A H -0.0747 0.3989 0.0970 0.129 Uiso 1 1 calc R U .
H7B H -0.0525 0.3375 0.1016 0.129 Uiso 1 1 calc R U .
H7C H -0.1087 0.3653 0.2038 0.129 Uiso 1 1 calc R U .
C8 C 0.1350(3) 0.44451(12) -0.0287(3) 0.0509(9) Uani 1 1 d . . .
H8A H 0.0737 0.4311 -0.0611 0.061 Uiso 1 1 calc R U .
H8B H 0.1227 0.4784 0.0069 0.061 Uiso 1 1 calc R U .
H8C H 0.1841 0.4486 -0.0886 0.061 Uiso 1 1 calc R U .
C9 C 0.2985(3) 0.42171(13) 0.1429(3) 0.0487(8) Uani 1 1 d . . .
H9A H 0.3219 0.3966 0.1991 0.058 Uiso 1 1 calc R U .
H9B H 0.3483 0.4257 0.0837 0.058 Uiso 1 1 calc R U .
H9C H 0.2869 0.4555 0.1791 0.058 Uiso 1 1 calc R U .
C10 C 0.2024(2) 0.33220(10) 0.0102(2) 0.0296(6) Uani 1 1 d . . .
C11 C 0.2694(2) 0.29533(11) 0.0476(3) 0.0384(7) Uani 1 1 d . . .
H11A H 0.3123 0.3036 0.1083 0.046 Uiso 1 1 calc R U .
C12 C 0.2745(2) 0.24698(12) -0.0021(3) 0.0452(8) Uani 1 1 d . . .
H12A H 0.3215 0.2220 0.0226 0.054 Uiso 1 1 calc R U .
C13 C 0.2106(2) 0.23534(11) -0.0878(3) 0.0422(7) Uani 1 1 d . . .
H13A H 0.2129 0.2016 -0.1210 0.051 Uiso 1 1 calc R U .
C14 C 0.1428(2) 0.31703(10) -0.0784(2) 0.0317(6) Uani 1 1 d . . .
H14A H 0.0972 0.3418 -0.1071 0.038 Uiso 1 1 calc R U .
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'
Si Si 0.0817 0.0704 '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'
Br Br -0.2901 2.4595 '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 Zn1 N1 96.94(12) 2_565 .
N1 Zn1 Br1 108.12(6) 2_565 2_565
N1 Zn1 Br1 107.76(6) . 2_565
N1 Zn1 Br1 107.76(6) 2_565 .
N1 Zn1 Br1 108.12(6) . .
Br1 Zn1 Br1 124.63(3) 2_565 .
N2 Zn2 N2 99.53(14) 4_554 .
N2 Zn2 Br2 110.11(6) 4_554 4_554
N2 Zn2 Br2 108.48(7) . 4_554
N2 Zn2 Br2 108.48(7) 4_554 .
N2 Zn2 Br2 110.11(6) . .
Br2 Zn2 Br2 118.46(3) 4_554 .
C7 Si1 C6 111.5(3) . .
C7 Si1 C2 111.48(19) . .
C6 Si1 C2 108.71(16) . .
C7 Si1 Si2 109.39(17) . .
C6 Si1 Si2 110.9(2) . .
C2 Si1 Si2 104.67(9) . .
C9 Si2 C8 110.72(17) . .
C9 Si2 C10 110.15(14) . .
C8 Si2 C10 108.92(13) . .
C9 Si2 Si1 111.52(13) . .
C8 Si2 Si1 110.08(13) . .
C10 Si2 Si1 105.28(9) . .
C5 N1 C1 118.3(2) . .
C5 N1 Zn1 124.55(18) . .
C1 N1 Zn1 116.97(18) . .
C14 N2 C13 118.1(3) . .
C14 N2 Zn2 121.14(19) . .
C13 N2 Zn2 120.69(19) . .
N1 C1 C2 124.3(3) . .
N1 C1 H1A 117.8 . .
C2 C1 H1A 117.8 . .
C1 C2 C3 116.0(3) . .
C1 C2 Si1 118.9(2) . .
C3 C2 Si1 124.9(2) . .
C4 C3 C2 120.7(3) . .
C4 C3 H3A 119.7 . .
C2 C3 H3A 119.7 . .
C5 C4 C3 118.9(3) . .
C5 C4 H4A 120.5 . .
C3 C4 H4A 120.5 . .
N1 C5 C4 121.7(2) . .
N1 C5 H5A 119.1 . .
C4 C5 H5A 119.1 . .
Si1 C6 H6A 109.5 . .
Si1 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
Si1 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
Si1 C7 H7A 109.5 . .
Si1 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
Si1 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
Si2 C8 H8A 109.5 . .
Si2 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
Si2 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
Si2 C9 H9A 109.5 . .
Si2 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
Si2 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C14 C10 C11 116.0(3) . .
C14 C10 Si2 119.5(2) . .
C11 C10 Si2 124.3(2) . .
C12 C11 C10 120.7(3) . .
C12 C11 H11A 119.7 . .
C10 C11 H11A 119.7 . .
C13 C12 C11 118.9(3) . .
C13 C12 H12A 120.6 . .
C11 C12 H12A 120.6 . .
N2 C13 C12 122.1(3) . .
N2 C13 H13A 118.9 . .
C12 C13 H13A 118.9 . .
N2 C14 C10 124.2(3) . .
N2 C14 H14A 117.9 . .
C10 C14 H14A 117.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N1 2.056(2) 2_565
Zn1 N1 2.056(2) .
Zn1 Br1 2.3464(4) 2_565
Zn1 Br1 2.3464(4) .
Zn2 N2 2.035(2) 4_554
Zn2 N2 2.035(2) .
Zn2 Br2 2.3475(4) 4_554
Zn2 Br2 2.3475(4) .
Si1 C7 1.859(4) .
Si1 C6 1.869(5) .
Si1 C2 1.884(3) .
Si1 Si2 2.3288(13) .
Si2 C9 1.864(3) .
Si2 C8 1.870(3) .
Si2 C10 1.884(3) .
N1 C5 1.338(3) .
N1 C1 1.339(3) .
N2 C14 1.335(3) .
N2 C13 1.335(4) .
C1 C2 1.383(4) .
C1 H1A 0.9500 .
C2 C3 1.386(4) .
C3 C4 1.382(4) .
C3 H3A 0.9500 .
C4 C5 1.376(4) .
C4 H4A 0.9500 .
C5 H5A 0.9500 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 C14 1.383(4) .
C10 C11 1.386(4) .
C11 C12 1.373(4) .
C11 H11A 0.9500 .
C12 C13 1.371(5) .
C12 H12A 0.9500 .
C13 H13A 0.9500 .
C14 H14A 0.9500 .
