#------------------------------------------------------------------------------
#$Date: 2019-11-24 12:54:08 +0200 (Sun, 24 Nov 2019) $
#$Revision: 237950 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/35/00/4350030.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_4350030
loop_
_publ_author_name
'Liu, Zhanning'
'Jiang, Xingxing'
'Wang, Chiming'
'Liu, Chenxi'
'Lin, Zheshuai'
'Deng, Jinxia'
'Chen, Jun'
'Xing, Xianran'
_publ_section_title
;
 Near-zero thermal expansion coordinated with geometric flexibility and
 π⋯π interaction in anisotropic [Zn8(SiO4)(m-BDC)6]n
;
_journal_issue                   7
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              1675
_journal_paper_doi               10.1039/C9QI00354A
_journal_volume                  6
_journal_year                    2019
_chemical_formula_moiety         '0.5(C96 H48 O56 Si2 Zn16)'
_chemical_formula_sum            'C48 H24 O28 Si Zn8'
_chemical_formula_weight         1599.72
_space_group_crystal_system      tetragonal
_space_group_IT_number           86
_space_group_name_Hall           '-P 4bc'
_space_group_name_H-M_alt        'P 42/n :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-03-06
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_audit_update_record
;
2018-03-06 deposited with the CCDC.	2019-05-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.6914(2)
_cell_length_b                   13.6914(2)
_cell_length_c                   15.0409(4)
_cell_measurement_reflns_used    2695
_cell_measurement_temperature    199(2)
_cell_measurement_theta_max      66.9950
_cell_measurement_theta_min      4.364
_cell_volume                     2819.48(9)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      199(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0147
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4857
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.270
_diffrn_reflns_theta_max         67.270
_diffrn_reflns_theta_min         4.367
_exptl_absorpt_coefficient_mu    4.691
_exptl_absorpt_correction_T_max  0.45
_exptl_absorpt_correction_T_min  0.391
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.884
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bulk
_exptl_crystal_F_000             1580
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.182
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         2491
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.182
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0279
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0322P)²+2.6449P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0695
_refine_ls_wR_factor_ref         0.0709
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2350
_reflns_number_total             2491
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9qi00354a2.cif
_cod_data_source_block           200k_sq
_cod_original_cell_volume        2819.47(12)
_cod_original_sg_symbol_H-M      'P 42/n'
_cod_database_code               4350030
_shelx_shelxl_version_number     2016/6
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C1(H1), C7(H7), C8(H8), C10(H10), C2AA(H2AA), C1AA(H1AA)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x+1/2, z+1/2'
'-x+1/2, -y+1/2, z'
'y+1/2, -x, z+1/2'
'-x, -y, -z'
'y, -x-1/2, -z-1/2'
'x-1/2, y-1/2, -z'
'-y-1/2, x, -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 0.11698(3) 0.38496(2) 0.12435(2) 0.01330(11) Uani 1 1 d . . .
Zn2 Zn 0.04099(2) 0.18244(2) 0.17492(2) 0.01234(11) Uani 1 1 d . . .
Si3 Si 0.250000 0.250000 0.250000 0.0095(3) Uani 1 4 d S T P
O1 O 0.05963(16) 0.04202(14) 0.17907(13) 0.0217(4) Uani 1 1 d . . .
O2 O -0.00339(15) 0.43329(15) 0.17821(13) 0.0226(4) Uani 1 1 d . . .
O3 O 0.07646(17) 0.34274(14) 0.00807(13) 0.0248(5) Uani 1 1 d . . .
O4 O 0.15288(13) 0.26825(12) 0.19025(11) 0.0130(4) Uani 1 1 d . . .
O5 O 0.00748(15) 0.20223(15) 0.05029(12) 0.0229(4) Uani 1 1 d . . .
O6 O -0.07103(14) 0.21241(15) 0.25163(13) 0.0224(4) Uani 1 1 d . . .
O0AA O 0.20290(16) 0.49457(15) 0.11719(14) 0.0256(5) Uani 1 1 d . . .
C2 C 0.05442(18) -0.02003(19) 0.24004(18) 0.0151(5) Uani 1 1 d . . .
C3 C 0.02971(19) -0.12270(19) 0.21427(18) 0.0159(5) Uani 1 1 d . . .
C5 C 0.01447(19) -0.1452(2) 0.12581(17) 0.0157(5) Uani 1 1 d . . .
H5 H 0.022425 -0.097554 0.082366 0.019 Uiso 1 1 calc R . .
C1 C 0.0207(2) -0.1942(2) 0.27882(19) 0.0244(6) Uani 1 1 d . . .
H1 H 0.032196 -0.178824 0.338129 0.029 Uiso 1 1 calc R . .
C4 C 0.2343(2) 0.6637(2) 0.11721(18) 0.0186(6) Uani 1 1 d . . .
C0AA C 0.2149(2) 0.5695(2) 0.16490(19) 0.0178(6) Uani 1 1 d . . .
C6 C -0.0127(2) -0.2392(2) 0.10209(18) 0.0171(6) Uani 1 1 d . . .
C7 C -0.0052(3) -0.2882(2) 0.2556(2) 0.0310(7) Uani 1 1 d . . .
H7 H -0.010560 -0.336229 0.299092 0.037 Uiso 1 1 calc R . .
C8 C -0.0232(2) -0.3110(2) 0.1674(2) 0.0260(7) Uani 1 1 d . . .
H8 H -0.042102 -0.373880 0.151660 0.031 Uiso 1 1 calc R . .
C10 C 0.2345(3) 0.6642(2) 0.0249(2) 0.0342(8) Uani 1 1 d . . .
H10 H 0.224049 0.606489 -0.006273 0.041 Uiso 1 1 calc R . .
C2AA C 0.250000 0.750000 0.1636(3) 0.0157(7) Uani 1 2 d S T P
H2AA H 0.250003 0.750000 0.225475 0.019 Uiso 1 2 calc RS T P
C1AA C 0.250000 0.750000 -0.0205(3) 0.0462(15) Uani 1 2 d S T P
H1AA H 0.249999 0.750000 -0.082332 0.055 Uiso 1 2 calc RS T P
C3AA C 0.0335(2) 0.2635(2) -0.00730(18) 0.0175(5) 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 0.0181 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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 '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
O2 Zn1 Zn2 85.23(6) . .
O3 Zn1 Zn2 81.69(6) . .
O3 Zn1 O2 103.63(9) . .
O3 Zn1 O4 106.83(8) . .
O4 Zn1 Zn2 38.15(5) . .
O4 Zn1 O2 106.29(8) . .
O0AA Zn1 Zn2 159.42(7) . .
O0AA Zn1 O2 106.08(9) . .
O0AA Zn1 O3 111.25(9) . .
O0AA Zn1 O4 121.27(9) . .
O1 Zn2 Zn1 149.51(6) . .
O1 Zn2 O4 119.43(8) . .
O1 Zn2 O5 101.51(8) . .
O1 Zn2 O6 106.92(9) . .
O4 Zn2 Zn1 38.13(5) . .
O4 Zn2 O5 102.45(8) . .
O4 Zn2 O6 114.82(8) . .
O5 Zn2 Zn1 73.43(6) . .
O5 Zn2 O6 110.64(9) . .
O6 Zn2 Zn1 102.86(6) . .
O4 Si3 O4 107.83(6) 6_566 3
O4 Si3 O4 112.81(12) 6_566 8_656
O4 Si3 O4 107.83(6) . 8_656
O4 Si3 O4 107.83(6) 8_656 3
O4 Si3 O4 107.83(6) . 6_566
O4 Si3 O4 112.81(12) . 3
C2 O1 Zn2 133.49(18) . .
C2 O2 Zn1 127.01(18) 6_566 .
C3AA O3 Zn1 124.20(18) . .
Zn1 O4 Zn2 103.72(8) . .
Si3 O4 Zn1 128.00(10) . .
Si3 O4 Zn2 128.15(10) . .
C3AA O5 Zn2 133.54(18) . .
C0AA O6 Zn2 125.46(19) 8_656 .
C0AA O0AA Zn1 133.33(19) . .
O1 C2 O2 125.7(3) . 8_656
O1 C2 C3 117.4(2) . .
O2 C2 C3 116.9(2) 8_656 .
C5 C3 C2 119.5(2) . .
C5 C3 C1 120.3(3) . .
C1 C3 C2 120.2(2) . .
C3 C5 C6 119.7(2) . .
C7 C1 C3 120.3(3) . .
C10 C4 C0AA 118.9(3) . .
C10 C4 C2AA 119.9(3) . .
C2AA C4 C0AA 121.2(3) . .
O6 C0AA O0AA 125.3(3) 6_566 .
O6 C0AA C4 117.9(2) 6_566 .
O0AA C0AA C4 116.7(2) . .
C5 C6 C8 120.0(3) . .
C5 C6 C3AA 120.2(2) . 5
C8 C6 C3AA 119.8(2) . 5
C1 C7 C8 119.8(3) . .
C7 C8 C6 119.8(3) . .
C1AA C10 C4 120.1(3) . .
C4 C2AA C4 119.6(4) . 3_565
C10 C1AA C10 120.5(4) 3_565 .
O3 C3AA O5 125.6(3) . .
O3 C3AA C6 117.2(2) . 5
O5 C3AA C6 117.2(2) . 5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 Zn2 3.0577(5) .
Zn1 O2 1.952(2) .
Zn1 O3 1.9237(19) .
Zn1 O4 1.9435(17) .
Zn1 O0AA 1.910(2) .
Zn2 O1 1.9404(19) .
Zn2 O4 1.9442(17) .
Zn2 O5 1.9489(19) .
Zn2 O6 1.9626(19) .
Si3 O4 1.6243(17) 6_566
Si3 O4 1.6243(17) 3
Si3 O4 1.6243(17) .
Si3 O4 1.6243(17) 8_656
O1 C2 1.252(3) .
O2 C2 1.262(3) 6_566
O3 C3AA 1.256(3) .
O5 C3AA 1.257(3) .
O6 C0AA 1.256(3) 8_656
O0AA C0AA 1.263(3) .
C2 C3 1.497(4) .
C3 C5 1.382(4) .
C3 C1 1.384(4) .
C5 C6 1.386(4) .
C1 C7 1.380(4) .
C4 C0AA 1.499(4) .
C4 C10 1.389(4) .
C4 C2AA 1.389(3) .
C6 C8 1.396(4) .
C6 C3AA 1.491(4) 5
C7 C8 1.385(4) .
C10 C1AA 1.375(4) .
