#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:14:35 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179473 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/70/4337077.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_4337077
loop_
_publ_author_name
'Gao, Junkuo'
'Ye, Kaiqi'
'Yang, Ling'
'Xiong, Wei-Wei'
'Ye, Ling'
'Wang, Yue'
'Zhang, Qichun'
_publ_section_title
;
 Growing Crystalline Zinc-1,3,5-benzenetricarboxylate Metal-Organic
 Frameworks in Different Surfactants.
;
_journal_issue                   2
_journal_name_full               'Inorganic chemistry'
_journal_page_first              691
_journal_page_last               693
_journal_paper_doi               10.1021/ic402692p
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C18 H6 N0 O16 Zn3'
_chemical_formula_weight         674.34
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           108
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I 4 -2c'
_symmetry_space_group_name_H-M   'I 4 c m'
_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                   20.780(3)
_cell_length_b                   20.780(3)
_cell_length_c                   17.677(4)
_cell_measurement_temperature    293(2)
_cell_volume                     7633(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II 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  0.1112
_diffrn_reflns_av_sigmaI/netI    0.2058
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            35844
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    1.919
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             2656
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.378
_refine_diff_density_min         -1.398
_refine_diff_density_rms         0.180
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         4521
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1132
_refine_ls_R_factor_gt           0.0876
_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)+(0.1930P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2498
_refine_ls_wR_factor_ref         0.2701
_reflns_number_gt                3263
_reflns_number_total             4521
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic402692p_si_005.cif
_cod_data_source_block           n1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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      I4cm
_cod_database_code               4337077
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'x, -y, z+1/2'
'-x, y, z+1/2'
'-y, -x, z+1/2'
'y, x, 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+1/2, -y+1/2, z+1'
'-x+1/2, y+1/2, z+1'
'-y+1/2, -x+1/2, z+1'
'y+1/2, x+1/2, z+1'
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 0.33692(4) 0.16308(4) 0.84598(6) 0.0371(3) Uani 1 2 d S
Zn2 Zn 0.37464(5) 0.24631(5) 0.69815(9) 0.0511(3) Uani 1 1 d .
O1 O 0.3400(5) 0.1600(5) 0.9640(7) 0.071(4) Uani 1 2 d S
O2 O 0.3354(3) 0.1646(3) 0.7255(5) 0.0377(19) Uani 1 2 d S
O3 O 0.3342(5) 0.2636(3) 0.8543(4) 0.075(2) Uani 1 1 d .
O4 O 0.4366(3) 0.1700(3) 0.8413(4) 0.0555(15) Uani 1 1 d .
O5 O 0.3721(4) 0.2650(5) 0.5914(5) 0.070(2) Uani 1 1 d .
O6 O 0.3194(4) 0.3134(4) 0.7441(3) 0.063(2) Uani 1 1 d .
O7 O 0.4142(3) 0.1451(3) 0.6754(3) 0.0505(15) Uani 1 1 d .
C10 C 0.4679(4) 0.2287(5) 0.3523(5) 0.0477(19) Uani 1 1 d .
O9 O 0.4382(5) 0.1829(6) 0.5818(4) 0.098(4) Uani 1 1 d .
C12 C 0.4085(5) 0.2361(5) 0.4674(5) 0.051(2) Uani 1 1 d .
C13 C 0.3120(5) 0.3093(4) 0.8137(5) 0.0467(19) Uani 1 1 d .
C14 C 0.2793(5) 0.3632(4) 0.8537(5) 0.048(2) Uani 1 1 d .
C15 C 0.4066(5) 0.2254(6) 0.5529(5) 0.057(2) Uani 1 1 d .
C18 C 0.4617(5) 0.2159(5) 0.4285(5) 0.050(2) Uani 1 1 d .
H18A H 0.4940 0.1933 0.4536 0.060 Uiso 1 1 calc R
O8 O 0.4574(4) 0.2452(4) 0.7524(4) 0.070(2) Uani 1 1 d .
C20 C 0.3595(5) 0.2674(5) 0.4315(5) 0.050(2) Uani 1 1 d .
H20B H 0.3236 0.2807 0.4588 0.060 Uiso 1 1 calc R
C21 C 0.4177(4) 0.2608(6) 0.3139(5) 0.060(3) Uani 1 1 d .
H21A H 0.4211 0.2695 0.2624 0.072 Uiso 1 1 calc R
C22 C 0.4704(5) 0.2127(6) 0.8110(5) 0.058(3) Uani 1 1 d .
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'
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'
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
O4 Zn1 O4 97.8(4) . 15_554
O4 Zn1 O1 90.6(3) . .
O4 Zn1 O1 90.6(3) 15_554 .
O4 Zn1 O3 174.2(4) . 15_554
O4 Zn1 O3 87.8(4) 15_554 15_554
O1 Zn1 O3 87.8(3) . 15_554
O4 Zn1 O3 87.8(4) . .
O4 Zn1 O3 174.2(4) 15_554 .
O1 Zn1 O3 87.8(3) . .
O3 Zn1 O3 86.6(6) 15_554 .
O4 Zn1 O2 88.5(3) . .
O4 Zn1 O2 88.5(3) 15_554 .
O1 Zn1 O2 178.7(4) . .
O3 Zn1 O2 93.2(3) 15_554 .
O3 Zn1 O2 93.2(3) . .
O5 Zn2 O2 114.1(4) . .
O5 Zn2 O8 120.2(3) . .
O2 Zn2 O8 103.6(3) . .
O5 Zn2 O6 104.1(3) . .
O2 Zn2 O6 105.6(3) . .
O8 Zn2 O6 108.4(4) . .
O5 Zn2 O7 91.3(3) . .
O2 Zn2 O7 52.6(3) . .
O8 Zn2 O7 76.2(3) . .
O6 Zn2 O7 157.7(3) . .
Zn2 O2 Zn2 132.1(5) . 15_554
Zn2 O2 Zn1 104.8(3) . .
Zn2 O2 Zn1 104.8(3) 15_554 .
C13 O3 Zn1 135.4(7) . .
C22 O4 Zn1 128.7(7) . .
C15 O5 Zn2 112.0(6) . .
C13 O6 Zn2 115.4(7) . .
O7 O7 Zn2 113.27(16) 15_554 .
C18 C10 C21 119.6(8) . .
C18 C10 C22 120.5(8) . 6_654
C21 C10 C22 119.8(7) . 6_654
C20 C12 C18 121.0(8) . .
C20 C12 C15 120.6(9) . .
C18 C12 C15 118.3(9) . .
O6 C13 O3 124.2(9) . .
O6 C13 C14 118.4(8) . .
O3 C13 C14 117.2(8) . .
C21 C14 C20 119.6(8) 8 8
C21 C14 C13 119.9(8) 8 .
C20 C14 C13 120.5(8) 8 .
O9 C15 O5 122.9(9) . .
O9 C15 C12 120.6(10) . .
O5 C15 C12 116.4(8) . .
C12 C18 C10 120.4(8) . .
C22 O8 Zn2 126.3(7) . .
C12 C20 C14 120.1(9) . 8_554
C14 C21 C10 119.3(8) 8_554 .
O4 C22 O8 127.4(9) . .
O4 C22 C10 115.1(8) . 6_655
O8 C22 C10 117.4(8) . 6_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O4 2.077(6) .
Zn1 O4 2.077(6) 15_554
Zn1 O1 2.088(13) .
Zn1 O3 2.095(7) 15_554
Zn1 O3 2.095(7) .
Zn1 O2 2.130(8) .
Zn2 O5 1.927(8) .
Zn2 O2 1.945(4) .
Zn2 O8 1.969(7) .
Zn2 O6 1.980(7) .
Zn2 O7 2.295(7) .
O2 Zn2 1.945(4) 15_554
O3 C13 1.277(12) .
O4 C22 1.254(12) .
O5 C15 1.286(14) .
O6 C13 1.244(10) .
O7 O7 1.741(13) 15_554
C10 C18 1.378(11) .
C10 C21 1.412(12) .
C10 C22 1.514(12) 6_654
O9 C15 1.213(13) .
C12 C20 1.365(14) .
C12 C18 1.368(13) .
C12 C15 1.527(12) .
C13 C14 1.487(13) .
C14 C21 1.388(13) 8
C14 C20 1.399(13) 8
O8 C22 1.265(12) .
C20 C14 1.399(13) 8_554
C21 C14 1.388(13) 8_554
C22 C10 1.514(12) 6_655
