#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:43:07 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178960 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/89/4118962.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_4118962
loop_
_publ_author_name
'Natalia B. Shustova'
'Anthony F. Cozzolino'
'Mircea Dincă'
_publ_contact_author_address
;
Department of Chemistry
Massachusetts Institute of Technology 
77 Massachusetts Avenue
Cambridge, MA 02139-4307
;
_publ_contact_author_email       mdinca@mit.edu
_publ_contact_author_name        'Mircea Dinca'
_publ_contact_author_phone       617-253-4154
_publ_section_title
;
 Conformational Locking by Design: Relating Strain Energy with
 Luminescence and Stability in Rigid Metal-Organic Frameworks
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              19596
_journal_page_last               19599
_journal_paper_doi               10.1021/ja3103154
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety         'C33 H14 O10 Zn2'
_chemical_formula_sum            'C33 H14 O10 Zn2'
_chemical_formula_weight         701.18
_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.765(3)
_cell_length_b                   18.765(3)
_cell_length_c                   46.463(12)
_cell_measurement_reflns_used    6233
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.17
_cell_measurement_theta_min      2.17
_cell_volume                     16361(6)
_computing_cell_refinement       'SAINT 7.46A (Bruker-AXS, 2010)'
_computing_data_collection       'APEX2 v2010.7.0 (Bruker-AXS, 2010)'
_computing_data_reduction        'SAINT 7.46A (Bruker-AXS, 2010)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart APEX2 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  0.1179
_diffrn_reflns_av_sigmaI/netI    0.0847
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            44546
_diffrn_reflns_theta_full        23.29
_diffrn_reflns_theta_max         23.29
_diffrn_reflns_theta_min         0.88
_exptl_absorpt_coefficient_mu    0.608
_exptl_absorpt_correction_T_max  0.9820
_exptl_absorpt_correction_T_min  0.9702
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.569
_exptl_crystal_description       block
_exptl_crystal_F_000             2816
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_platon_squeeze_details
;

;
_refine_diff_density_max         0.144
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.885
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     116
_refine_ls_number_reflns         3364
_refine_ls_number_restraints     111
_refine_ls_restrained_S_all      0.889
_refine_ls_R_factor_all          0.1906
_refine_ls_R_factor_gt           0.0542
_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)+(0.0707P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1239
_refine_ls_wR_factor_ref         0.1573
_reflns_number_gt                1362
_reflns_number_total             3364
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja3103154_si_002.cif
_cod_data_source_block           New_Global_Publ_Block
_cod_original_cell_volume        16360(5)
_cod_database_code               4118962
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x, y, -z'
'x, -y, -z'
'y, x, -z'
'-y, -x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'x, -y, z'
'-x, y, z'
'-y, -x, z'
'y, x, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+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 0.28747(3) 0.28747(3) 0.225609(14) 0.1128(4) Uani 1 2 d SU
O1 O 0.2627(2) 0.36901(17) 0.25106(8) 0.1411(13) Uani 1 1 d DU
C2 C 0.2013(5) 0.5000 0.33478(14) 0.150(3) Uani 1 2 d SU
C4 C 0.2100(3) 0.4367(3) 0.32092(9) 0.140(2) Uani 1 1 d U
H4 H 0.2035 0.3934 0.3312 0.167 Uiso 1 1 calc R
C3 C 0.2282(3) 0.4343(3) 0.29185(10) 0.1194(18) Uani 1 1 d U
C5 C 0.2395(4) 0.5000 0.27841(15) 0.118(2) Uani 1 2 d SU
H5 H 0.2557 0.5000 0.2590 0.141 Uiso 1 2 calc SR
C8 C 0.1699(7) 0.5000 0.38975(17) 0.216(4) Uani 1 2 d SU
C9 C 0.1826(6) 0.5000 0.36412(16) 0.187(4) Uani 1 2 d SU
C10 C 0.1487(9) 0.5000 0.42008(19) 0.240(5) Uani 1 2 d SU
O3 O 0.3363(2) 0.3363(2) 0.19307(8) 0.1471(19) Uani 1 2 d SU
C14 C 0.0853(8) 0.5000 0.47303(15) 0.266(6) Uani 1 2 d SDU
C15 C 0.1277(7) 0.4407(5) 0.43230(16) 0.333(6) Uani 1 1 d U
H15 H 0.1325 0.3968 0.4223 0.399 Uiso 1 1 calc R
C16 C 0.0983(6) 0.4416(5) 0.45983(15) 0.330(5) Uani 1 1 d U
H16 H 0.0875 0.3977 0.4690 0.396 Uiso 1 1 calc R
C21 C 0.0347(10) 0.5000 0.5000 0.263(9) Uani 1 4 d SDU
C1 C 0.2339(3) 0.3660(4) 0.27683(12) 0.134(2) Uani 1 1 d DU
O2 O 0.2090(3) 0.3113(2) 0.28874(7) 0.1606(17) Uani 1 1 d DU
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'
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'
H H 0.0000 0.0000 '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 Zn1 O2 87.1(3) 16 25
O2 Zn1 O1 158.86(15) 16 24
O2 Zn1 O1 87.46(16) 25 24
O2 Zn1 O1 87.46(16) 16 .
O2 Zn1 O1 158.86(15) 25 .
O1 Zn1 O1 90.3(2) 24 .
O2 Zn1 O3 99.21(16) 16 .
O2 Zn1 O3 99.21(16) 25 .
O1 Zn1 O3 101.82(15) 24 .
O1 Zn1 O3 101.82(15) . .
O2 Zn1 Zn1 80.31(11) 16 25
O2 Zn1 Zn1 80.31(11) 25 25
O1 Zn1 Zn1 78.65(10) 24 25
O1 Zn1 Zn1 78.64(10) . 25
O3 Zn1 Zn1 179.32(17) . 25
C1 O1 Zn1 127.2(4) . .
C4 C2 C4 121.6(7) 21_565 .
C4 C2 C9 119.2(3) 21_565 .
C4 C2 C9 119.2(3) . .
C2 C4 C3 121.0(6) . .
C2 C4 H4 119.5 . .
C3 C4 H4 119.5 . .
C4 C3 C5 116.2(6) . .
C4 C3 C1 120.6(6) . .
C5 C3 C1 123.2(5) . .
C3 C5 C3 123.7(8) . 21_565
C3 C5 H5 118.1 . .
C3 C5 H5 118.1 21_565 .
C9 C8 C10 175.5(15) . .
C8 C9 C2 176.9(13) . .
C15 C10 C15 116.3(12) . 21_565
C15 C10 C8 119.9(5) . .
C15 C10 C8 120.0(5) 21_565 .
C16 C14 C16 117.9(10) 21_565 .
C16 C14 C21 119.8(7) 21_565 .
C16 C14 C21 119.8(7) . .
C10 C15 C16 120.5(9) . .
C10 C15 H15 119.8 . .
C16 C15 H15 119.8 . .
C14 C16 C15 121.7(9) . .
C14 C16 H16 119.1 . .
C15 C16 H16 119.1 . .
C21 C21 C14 127.2(7) 17_566 .
C21 C21 C14 127.2(7) 17_566 18_556
C14 C21 C14 105.7(14) . 18_556
O2 C1 O1 126.1(6) . .
O2 C1 C3 118.6(6) . .
O1 C1 C3 115.3(6) . .
C1 O2 Zn1 127.4(4) . 25
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O2 1.970(4) 16
Zn1 O2 1.970(4) 25
Zn1 O1 1.988(3) 24
Zn1 O1 1.989(3) .
Zn1 O3 1.991(4) .
Zn1 Zn1 3.0155(14) 25
O1 C1 1.315(6) .
C2 C4 1.361(6) 21_565
C2 C4 1.361(6) .
C2 C9 1.408(9) .
C4 C3 1.394(6) .
C4 H4 0.9500 .
C3 C5 1.398(6) .
C3 C1 1.463(7) .
C5 C3 1.398(6) 21_565
C5 H5 0.9500 .
C8 C9 1.214(9) .
C8 C10 1.465(11) .
C10 C15 1.310(8) .
C10 C15 1.310(8) 21_565
C14 C16 1.279(8) 21_565
C14 C16 1.279(8) .
C14 C21 1.573(14) .
C15 C16 1.393(8) .
C15 H15 0.9500 .
C16 H16 0.9500 .
C21 C21 1.30(4) 17_566
C21 C14 1.573(14) 18_556
C1 O2 1.257(6) .
O2 Zn1 1.970(4) 25
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 -0.053 -0.024 -0.004 12000 4190 ' '
