#------------------------------------------------------------------------------
#$Date: 2016-03-22 13:56:23 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178982 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/05/4120589.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_4120589
loop_
_publ_author_name
'Mo, Ke'
'Yang, Yuhua'
'Cui, Yong'
_publ_contact_author             'Yong Cui'
_publ_section_title
;
 A homochiral metal-organic framework as an effective asymmetric catalyst
 for cyanohydrin synthesis.
;
_journal_issue                   5
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1746
_journal_page_last               1749
_journal_paper_doi               10.1021/ja411887c
_journal_volume                  136
_journal_year                    2014
_chemical_formula_sum            'C48 H27 N0 O16 Zn4'
_chemical_formula_weight         1121.18
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           199
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'I 2b 2c 3'
_symmetry_space_group_name_H-M   'I 21 3'
_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            8
_cell_length_a                   28.8670(1)
_cell_length_b                   28.8670(1)
_cell_length_c                   28.8670(1)
_cell_measurement_reflns_used    3633
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      49.96
_cell_measurement_theta_min      2.16
_cell_volume                     24054.98(14)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_sigmaI/netI    0.0335
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            18273
_diffrn_reflns_theta_full        49.96
_diffrn_reflns_theta_max         49.96
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    1.143
_exptl_absorpt_correction_T_max  0.913
_exptl_absorpt_correction_T_min  0.896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.619
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4504
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.893
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.18(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         3633
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0955
_refine_ls_R_factor_gt           0.0855
_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)+(0.1761P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2286
_refine_ls_wR_factor_ref         0.2381
_reflns_number_gt                2872
_reflns_number_total             3633
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja411887c_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according
to
/usr/data/users/saulius/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/current/ACS/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      I2(1)3
_cod_database_code               4120589
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'z, x, y'
'y, z, x'
'-y, -z+1/2, x'
'z, -x, -y+1/2'
'-y+1/2, z, -x'
'-z, -x+1/2, y'
'-z+1/2, x, -y'
'y, -z, -x+1/2'
'-x, -y+1/2, z'
'x, -y, -z+1/2'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'z+1/2, x+1/2, y+1/2'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, -z+1, x+1/2'
'z+1/2, -x+1/2, -y+1'
'-y+1, z+1/2, -x+1/2'
'-z+1/2, -x+1, y+1/2'
'-z+1, x+1/2, -y+1/2'
'y+1/2, -z+1/2, -x+1'
'-x+1/2, -y+1, z+1/2'
'x+1/2, -y+1/2, -z+1'
'-x+1, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn1 Zn 0.41913(4) 1.08087(4) 0.91913(4) 0.0879(7) Uani 1 3 d S
Zn2 Zn 0.33682(4) 1.15621(4) 0.91581(4) 0.0834(5) Uani 1 1 d .
C1 C 0.3966(3) 0.8849(3) 0.7380(3) 0.092 Uani 1 1 d D
C15 C 0.5886(3) 0.8679(3) 0.9666(3) 0.083 Uani 1 1 d D
H15A H 0.5855 0.9016 0.9641 0.125 Uiso 1 1 calc R
H15B H 0.6173 0.8580 0.9514 0.125 Uiso 1 1 calc R
H15C H 0.5896 0.8590 0.9994 0.125 Uiso 1 1 calc R
C16 C 0.5784(3) 0.7653(3) 0.9705(3) 0.097 Uani 1 1 d D
H16A H 0.5714 0.7325 0.9657 0.145 Uiso 1 1 calc R
H16B H 0.5749 0.7729 1.0034 0.145 Uiso 1 1 calc R
H16C H 0.6103 0.7717 0.9608 0.145 Uiso 1 1 calc R
O6 O 0.4438(2) 0.7853(2) 0.8701(2) 0.095 Uani 1 1 d D
O1 O 0.3614(2) 0.90393(19) 0.72400(19) 0.086 Uani 1 1 d D
O2 O 0.42057(19) 0.85269(19) 0.72095(19) 0.087 Uani 1 1 d D
O3 O 0.4194(2) 1.0163(2) 0.9025(2) 0.087 Uani 1 1 d D
C8 C 0.3969(4) 0.9983(4) 0.8698(4) 0.116(3) Uani 1 1 d D
C2 C 0.4152(3) 0.9002(2) 0.78776(17) 0.111(3) Uani 1 1 d GDU
C3 C 0.4419(3) 0.8701(2) 0.8141(2) 0.132(4) Uani 1 1 d GU
H3A H 0.4525 0.8418 0.8011 0.158 Uiso 1 1 calc R
C4 C 0.4533(3) 0.8815(2) 0.8595(2) 0.139(4) Uani 1 1 d GDU
C5 C 0.4379(3) 0.9229(2) 0.87856(17) 0.112(3) Uani 1 1 d GU
H5A H 0.4456 0.9307 0.9096 0.134 Uiso 1 1 calc R
C6 C 0.4111(2) 0.95304(16) 0.8522(2) 0.087(3) Uani 1 1 d GU
C7 C 0.3997(2) 0.9417(2) 0.8068(2) 0.113(3) Uani 1 1 d GU
H7A H 0.3814 0.9623 0.7888 0.135 Uiso 1 1 calc R
O4 O 0.3642(2) 1.01915(17) 0.8500(2) 0.0829(17) Uani 1 1 d D
C9 C 0.4788(4) 0.8509(3) 0.8948(4) 0.214(6) Uani 1 1 d GDU
C10 C 0.5142(4) 0.87154(19) 0.9200(4) 0.228(6) Uani 1 1 d GDU
C11 C 0.5466(4) 0.8442(2) 0.9429(4) 0.245(7) Uani 1 1 d GDU
C12 C 0.5435(3) 0.7962(2) 0.9406(4) 0.245(7) Uani 1 1 d GDU
C13 C 0.5081(4) 0.7755(2) 0.9154(4) 0.239(7) Uani 1 1 d GDU
C14 C 0.4757(3) 0.8029(3) 0.8925(4) 0.236(7) Uani 1 1 d GDU
O5 O 0.38131(14) 1.11869(14) 0.88131(14) 0.051(2) Uani 1 3 d S
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'
Zn Zn -1.5491 0.6778 '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
O5 Zn1 O3 114.7(2) . 17_466
O5 Zn1 O3 114.7(2) . .
O3 Zn1 O3 103.8(2) 17_466 .
O5 Zn1 O3 114.7(2) . 16_665
O3 Zn1 O3 103.8(2) 17_466 16_665
O3 Zn1 O3 103.8(2) . 16_665
O1 Zn2 O2 120.1(2) 7_665 15_455
O1 Zn2 O5 112.04(19) 7_665 .
O2 Zn2 O5 114.67(18) 15_455 .
O1 Zn2 O4 105.7(2) 7_665 17_466
O2 Zn2 O4 100.0(2) 15_455 17_466
O5 Zn2 O4 101.0(3) . 17_466
O1 Zn2 Zn2 75.03(18) 7_665 16_665
O2 Zn2 Zn2 133.51(17) 15_455 16_665
O5 Zn2 Zn2 37.66(11) . 16_665
O4 Zn2 Zn2 118.74(18) 17_466 16_665
O1 Zn2 Zn2 126.15(18) 7_665 17_466
O2 Zn2 Zn2 79.03(18) 15_455 17_466
O5 Zn2 Zn2 37.66(11) . 17_466
O4 Zn2 Zn2 120.62(17) 17_466 17_466
Zn2 Zn2 Zn2 60.0 16_665 17_466
O1 C1 O2 131.2(9) . .
O1 C1 C2 116.8(8) . .
O2 C1 C2 111.8(7) . .
C1 O1 Zn2 128.4(6) . 6_656
C1 O2 Zn2 121.0(6) . 14_454
C8 O3 Zn1 125.9(7) . .
O4 C8 O3 121.9(10) . .
O4 C8 C6 118.8(9) . .
O3 C8 C6 119.2(10) . .
C3 C2 C7 120.0 . .
C3 C2 C1 120.4(5) . .
C7 C2 C1 119.2(5) . .
C4 C3 C2 120.0 . .
C3 C4 C5 120.0 . .
C3 C4 C9 127.1(5) . .
C5 C4 C9 112.7(6) . .
C4 C5 C6 120.0 . .
C7 C6 C5 120.0 . .
C7 C6 C8 118.2(6) . .
C5 C6 C8 121.7(6) . .
C6 C7 C2 120.0 . .
C8 O4 Zn2 139.1(7) . 16_665
C10 C9 C14 120.0 . .
C10 C9 C4 116.9(7) . .
C14 C9 C4 120.7(6) . .
C11 C10 C9 120.0 . .
C10 C11 C12 120.0 . .
C10 C11 C15 119.1(5) . .
C12 C11 C15 120.7(5) . .
C13 C12 C11 120.0 . .
C13 C12 C16 120.5(5) . .
C11 C12 C16 119.3(5) . .
C12 C13 C14 120.0 . .
C12 C13 C13 129.2(9) . 10_665
C14 C13 C13 109.8(11) . 10_665
O6 C14 C13 121.2(6) . .
O6 C14 C9 118.8(6) . .
C13 C14 C9 120.0 . .
Zn1 O5 Zn2 113.91(19) . 16_665
Zn1 O5 Zn2 113.91(19) . 17_466
Zn2 O5 Zn2 104.7(2) 16_665 17_466
Zn1 O5 Zn2 113.91(19) . .
Zn2 O5 Zn2 104.7(2) 16_665 .
Zn2 O5 Zn2 104.7(2) 17_466 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O5 1.891(7) .
Zn1 O3 1.924(6) 17_466
Zn1 O3 1.924(6) .
Zn1 O3 1.924(6) 16_665
Zn2 O1 1.860(6) 7_665
Zn2 O2 1.929(6) 15_455
Zn2 O5 1.953(3) .
Zn2 O4 2.004(5) 17_466
Zn2 Zn2 3.0924(19) 16_665
Zn2 Zn2 3.0924(19) 17_466
C1 O1 1.224(9) .
C1 O2 1.259(9) .
C1 C2 1.596(11) .
C15 C11 1.551(9) .
C16 C12 1.598(9) .
O6 C14 1.236(9) .
O1 Zn2 1.860(6) 6_656
O2 Zn2 1.929(6) 14_454
O3 C8 1.259(10) .
C8 O4 1.258(11) .
C8 C6 1.459(12) .
C2 C3 1.3900 .
C2 C7 1.3900 .
C3 C4 1.3900 .
C4 C5 1.3900 .
C4 C9 1.537(7) .
C5 C6 1.3900 .
C6 C7 1.3900 .
O4 Zn2 2.004(5) 16_665
C9 C10 1.3900 .
C9 C14 1.3900 .
C10 C11 1.3900 .
C11 C12 1.3900 .
C12 C13 1.3900 .
C13 C14 1.3900 .
C13 C13 1.547(13) 10_665
O5 Zn2 1.953(3) 16_665
O5 Zn2 1.953(3) 17_466
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 -0.015 -0.022 -0.014 17262 6280 ' '
