#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/93/4509369.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4509369
loop_
_publ_author_name
'Hou, Lei'
'Zhang, Jie-Peng'
'Chen, Xiao-Ming'
_publ_section_title
;
 Two Metal-Carboxylate Frameworks Featuring Uncommon 2D + 3D and
 3-Fold-Interpenetration: (3,5)-Connected Isomeric hms and gra Nets
;
_journal_issue                   5
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2415
_journal_paper_doi               10.1021/cg801308u
_journal_volume                  9
_journal_year                    2009
_chemical_formula_sum            'C35 H19 O10 Zn2'
_chemical_formula_weight         730.24
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           179
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 65 2 (0 0 1)'
_symmetry_space_group_name_H-M   'P 65 2 2'
_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                120.00
_cell_formula_units_Z            6
_cell_length_a                   16.5748(7)
_cell_length_b                   16.5748(7)
_cell_length_c                   28.129(2)
_cell_measurement_reflns_used    2984
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      20.94
_cell_measurement_theta_min      2.45
_cell_volume                     6692.4(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Smart Appex'
_diffrn_measurement_method       ω-scan
_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  0.0862
_diffrn_reflns_av_sigmaI/netI    0.0589
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            23135
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    1.117
_exptl_absorpt_correction_T_max  0.8158
_exptl_absorpt_correction_T_min  0.7450
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.087
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2214
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.19
_platon_squeeze_details
;
;
_refine_diff_density_max         0.596
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.120
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.11(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         4398
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      0.953
_refine_ls_R_factor_all          0.1065
_refine_ls_R_factor_gt           0.0601
_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)+(0.0903P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1576
_refine_ls_wR_factor_ref         0.2067
_reflns_number_gt                2798
_reflns_number_total             4398
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg801308usup1.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      P6522
_cod_original_formula_sum        'C35 H19  O10 Zn2'
_cod_database_code               4509369
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x-y, x, z+5/6'
'-y, x-y, z+2/3'
'-x, -y, z+1/2'
'-x+y, -x, z+1/3'
'y, -x+y, z+1/6'
'-y, -x, -z+1/6'
'x-y, -y, -z'
'x, x-y, -z+5/6'
'y, x, -z+2/3'
'-x+y, y, -z+1/2'
'-x, -x+y, -z+1/3'
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 0.50631(5) 0.49813(5) 0.14223(2) 0.0590(3) Uani 1 1 d .
C1 C 0.3359(5) 0.4194(5) 0.0859(3) 0.0722(18) Uani 1 1 d U
C2 C 0.2320(2) 0.3699(4) 0.08385(17) 0.0728(16) Uani 1 1 d G
C3 C 0.1841(3) 0.3789(4) 0.04552(15) 0.093(2) Uani 1 1 d G
H3 H 0.2167 0.4202 0.0210 0.112 Uiso 1 1 calc R
C4 C 0.0875(3) 0.3263(4) 0.04380(15) 0.085(2) Uani 1 1 d G
H4 H 0.0554 0.3323 0.0182 0.102 Uiso 1 1 calc R
C5 C 0.0387(2) 0.2646(3) 0.08040(17) 0.0669(15) Uani 1 1 d G
C6 C 0.0865(3) 0.2556(4) 0.11872(15) 0.088(2) Uani 1 1 d G
H6 H 0.0539 0.2143 0.1432 0.106 Uiso 1 1 calc R
C7 C 0.1832(3) 0.3083(4) 0.12045(15) 0.096(2) Uani 1 1 d G
H7 H 0.2152 0.3023 0.1461 0.115 Uiso 1 1 calc R
C8 C -0.0642(4) 0.2139(4) 0.0806(2) 0.0618(15) Uani 1 1 d .
C9 C -0.1162(3) 0.1162(3) 0.0833 0.055(2) Uani 1 2 d S
H9 H -0.0838 0.0838 0.0833 0.067 Uiso 1 2 calc SR
C10 C -0.1128(4) 0.2590(4) 0.0791(2) 0.0583(15) Uani 1 1 d .
H10 H -0.0811 0.3233 0.0752 0.070 Uiso 1 1 calc R
C11 C -0.2109(3) 0.2109(3) 0.0833 0.0533(19) Uani 1 2 d S
C12 C -0.2626(3) 0.2626(3) 0.0833 0.066(2) Uani 1 2 d S
C13 C -0.2382(6) 0.3363(6) 0.0521(3) 0.089(2) Uani 1 1 d .
H13 H -0.1888 0.3551 0.0310 0.106 Uiso 1 1 calc R
C14 C -0.2901(6) 0.3808(6) 0.0535(3) 0.089(2) Uani 1 1 d .
H14 H -0.2745 0.4288 0.0318 0.106 Uiso 1 1 calc R
C15 C -0.3609(4) 0.3609(4) 0.0833 0.078(2) Uani 1 2 d S
C16 C -0.4129(4) 0.4129(4) 0.0833 0.074(3) Uani 1 2 d S
C17 C 0.5628(6) 0.5553(8) 0.2317(3) 0.143(3) Uani 1 1 d DU
C18 C 0.5560(8) 0.5504(8) 0.2846(3) 0.190(5) Uani 1 1 d DU
C19 C 0.6298(9) 0.6272(9) 0.3090(2) 0.233(8) Uani 1 1 d DU
H19 H 0.6789 0.6747 0.2922 0.279 Uiso 1 1 calc R
C20 C 0.4845(8) 0.4792(9) 0.3083(3) 0.198(7) Uani 1 1 d DU
H20 H 0.4396 0.4275 0.2919 0.237 Uiso 1 1 calc R
O1 O 0.3721(3) 0.4218(4) 0.12312(19) 0.0873(16) Uani 1 1 d U
O2 O 0.3776(4) 0.4577(4) 0.04896(18) 0.0960(18) Uani 1 1 d U
O3 O -0.4445(5) 0.4192(5) 0.12219(18) 0.102(2) Uani 1 1 d .
O4 O 0.4973(4) 0.4943(4) 0.2108(2) 0.0996(18) Uani 1 1 d DU
O5 O 0.6342(8) 0.5894(11) 0.2084(3) 0.256(6) 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'
H H 0.0000 0.0000 '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 O3 108.6(2) . 1_655
O4 Zn1 O2 111.3(2) . 7_665
O3 Zn1 O2 126.6(3) 1_655 7_665
O4 Zn1 O1 101.7(2) . .
O3 Zn1 O1 101.8(3) 1_655 .
O2 Zn1 O1 103.1(2) 7_665 .
O1 C1 O2 125.2(6) . .
O1 C1 C2 118.3(6) . .
O2 C1 C2 116.5(6) . .
C3 C2 C7 120.0 . .
C3 C2 C1 122.3(4) . .
C7 C2 C1 117.5(4) . .
C2 C3 C4 120.0 . .
C2 C3 H3 120.0 . .
C4 C3 H3 120.0 . .
C5 C4 C3 120.0 . .
C5 C4 H4 120.0 . .
C3 C4 H4 120.0 . .
C6 C5 C4 120.0 . .
C6 C5 C8 119.7(4) . .
C4 C5 C8 120.1(4) . .
C5 C6 C7 120.0 . .
C5 C6 H6 120.0 . .
C7 C6 H6 120.0 . .
C6 C7 C2 120.0 . .
C6 C7 H7 120.0 . .
C2 C7 H7 120.0 . .
C10 C8 C9 116.6(6) . .
C10 C8 C5 121.8(6) . .
C9 C8 C5 121.6(6) . .
C8 C9 C8 124.5(7) . 7
C8 C9 H9 117.8 . .
C8 C9 H9 117.8 7 .
C8 C10 C11 121.7(6) . .
C8 C10 H10 119.2 . .
C11 C10 H10 119.2 . .
C10 C11 C10 118.9(7) 7 .
C10 C11 C12 120.6(4) 7 .
C10 C11 C12 120.6(4) . .
C13 C12 C13 118.8(9) . 7
C13 C12 C11 120.6(5) . .
C13 C12 C11 120.6(5) 7 .
C14 C13 C12 117.7(7) . .
C14 C13 H13 121.2 . .
C12 C13 H13 121.2 . .
C15 C14 C13 125.8(7) . .
C15 C14 H14 117.1 . .
C13 C14 H14 117.1 . .
C14 C15 C14 114.1(10) . 7
C14 C15 C16 122.9(5) . .
C14 C15 C16 122.9(5) 7 .
O3 C16 O3 127.9(10) 7 .
O3 C16 C15 116.1(5) 7 .
O3 C16 C15 116.1(5) . .
O4 C17 O5 112.7(10) . .
O4 C17 C18 115.4(8) . .
O5 C17 C18 126.4(9) . .
C20 C18 C19 121.8(8) . .
C20 C18 C17 123.1(9) . .
C19 C18 C17 115.1(8) . .
C19 C19 C18 118.8(5) 10 .
C19 C19 H19 120.6 10 .
C18 C19 H19 120.6 . .
C18 C20 C20 119.3(6) . 10
C18 C20 H20 120.4 . .
C20 C20 H20 120.4 10 .
C1 O1 Zn1 129.4(4) . .
C1 O2 Zn1 133.3(5) . 7_665
C16 O3 Zn1 130.7(6) . 1_455
C17 O4 Zn1 115.9(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O4 1.934(5) .
Zn1 O3 1.939(5) 1_655
Zn1 O2 1.962(6) 7_665
Zn1 O1 2.005(5) .
C1 O1 1.198(7) .
C1 O2 1.233(8) .
C1 C2 1.493(7) .
C2 C3 1.3900 .
C2 C7 1.3900 .
C3 C4 1.3900 .
C3 H3 0.9300 .
C4 C5 1.3900 .
C4 H4 0.9300 .
C5 C6 1.3900 .
C5 C8 1.476(7) .
C6 C7 1.3900 .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C10 1.346(9) .
C8 C9 1.406(7) .
C9 C8 1.406(7) 7
C9 H9 0.9300 .
C10 C11 1.413(7) .
C10 H10 0.9300 .
C11 C10 1.413(7) 7
C11 C12 1.484(12) .
C12 C13 1.391(9) .
C12 C13 1.391(9) 7
C13 C14 1.385(11) .
C13 H13 0.9300 .
C14 C15 1.343(9) .
C14 H14 0.9300 .
C15 C14 1.343(9) 7
C15 C16 1.493(15) .
C16 O3 1.239(6) 7
C16 O3 1.239(6) .
C17 O4 1.204(7) .
C17 O5 1.217(7) .
C17 C18 1.492(8) .
C18 C20 1.357(12) .
C18 C19 1.424(12) .
C19 C19 1.371(14) 10
C19 H19 0.9300 .
C20 C20 1.415(15) 10
C20 H20 0.9300 .
O2 Zn1 1.962(6) 7_665
O3 Zn1 1.939(5) 1_455
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
1 0.000 0.000 0.003 2871.0 440.0
