#------------------------------------------------------------------------------
#$Date: 2019-11-24 12:54:08 +0200 (Sun, 24 Nov 2019) $
#$Revision: 237950 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/35/00/4350028.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_4350028
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                   13.6944(2)
_cell_length_b                   13.6944(2)
_cell_length_c                   15.0329(4)
_cell_measurement_reflns_used    2722
_cell_measurement_temperature    250.0(6)
_cell_measurement_theta_max      67.1750
_cell_measurement_theta_min      3.2300
_cell_volume                     2819.22(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      250.0(6)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0176
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4813
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.285
_diffrn_reflns_theta_max         67.285
_diffrn_reflns_theta_min         4.367
_exptl_absorpt_coefficient_mu    4.692
_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         0.329
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         2499
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0272
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0298P)²+2.6198P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0670
_refine_ls_wR_factor_ref         0.0685
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2343
_reflns_number_total             2499
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9qi00354a2.cif
_cod_data_source_block           250k_sq
_cod_original_cell_volume        2819.22(11)
_cod_original_sg_symbol_H-M      'P 42/n'
_cod_database_code               4350028
_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:
 C2(H2), C3(H3), C1AA(H1AA), C0AA(H0AA), C5AA(H5AA), C4AA(H4AA), C6AA(H6AA)
;
_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 0.61717(2) 0.61503(2) 0.12406(2) 0.01446(11) Uani 1 1 d . . .
Zn2 Zn 0.54099(2) 0.81735(2) 0.17504(2) 0.01359(11) Uani 1 1 d . . .
Si3 Si 0.750000 0.750000 0.250000 0.0101(3) Uani 1 4 d S T P
O1 O 0.55948(16) 0.95782(14) 0.17919(13) 0.0252(5) Uani 1 1 d . . .
O2 O 0.49696(15) 0.56697(16) 0.17818(13) 0.0257(5) Uani 1 1 d . . .
O3 O 0.57677(17) 0.65739(14) 0.00794(13) 0.0286(5) Uani 1 1 d . . .
O4 O 0.65314(12) 0.73166(12) 0.19017(12) 0.0141(4) Uani 1 1 d . . .
O5 O 0.50760(16) 0.79769(15) 0.05018(13) 0.0264(5) Uani 1 1 d . . .
O6 O 0.42914(14) 0.78746(15) 0.25173(14) 0.0255(4) Uani 1 1 d . . .
O7 O 0.70286(16) 0.50509(15) 0.11702(15) 0.0292(5) Uani 1 1 d . . .
C1 C 0.48043(19) 0.55449(18) 0.25948(18) 0.0167(5) Uani 1 1 d . . .
C5 C 0.43024(19) 0.78517(19) 0.33488(19) 0.0194(6) Uani 1 1 d . . .
C6 C 0.53366(19) 0.73693(19) -0.00759(18) 0.0188(5) Uani 1 1 d . . .
C8 C 0.5131(2) 0.7608(2) -0.10256(18) 0.0191(6) Uani 1 1 d . . .
C2AA C 0.37788(19) 0.52946(19) 0.28561(18) 0.0171(5) Uani 1 1 d . . .
C2 C 0.48595(19) 0.85503(19) -0.12598(17) 0.0172(5) Uani 1 1 d . . .
H2 H 0.478154 0.902552 -0.082361 0.021 Uiso 1 1 calc R . .
C3 C 0.3063(2) 0.5204(2) 0.2207(2) 0.0273(7) Uani 1 1 d . . .
H3 H 0.321696 0.531224 0.161265 0.033 Uiso 1 1 calc R . .
C1AA C 0.5046(3) 0.7122(2) -0.2556(2) 0.0357(8) Uani 1 1 d . . .
H1AA H 0.508926 0.663885 -0.298855 0.043 Uiso 1 1 calc R . .
C0AA C 0.5233(3) 0.6898(2) -0.1679(2) 0.0298(7) Uani 1 1 d . . .
H0AA H 0.542808 0.627023 -0.152355 0.036 Uiso 1 1 calc R . .
C3AA C 0.33627(19) 0.7658(2) 0.38296(19) 0.0199(6) Uani 1 1 d . . .
C5AA C 0.250000 0.750000 0.3365(3) 0.0169(8) Uani 1 2 d S T P
H5AA H 0.250001 0.750001 0.274606 0.020 Uiso 1 2 calc RS T P
C4AA C 0.3359(2) 0.7655(3) 0.4752(2) 0.0379(8) Uani 1 1 d . . .
H4AA H 0.393611 0.775678 0.506399 0.045 Uiso 1 1 calc R . .
C6AA C 0.250000 0.750000 0.5203(3) 0.0515(16) Uani 1 2 d S T P
H6AA H 0.250001 0.749998 0.582132 0.062 Uiso 1 2 calc RS T P
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 85.02(7) . .
O3 Zn1 Zn2 81.71(6) . .
O3 Zn1 O2 103.75(9) . .
O3 Zn1 O4 106.82(8) . .
O4 Zn1 Zn2 38.20(5) . .
O4 Zn1 O2 106.12(8) . .
O7 Zn1 Zn2 159.52(7) . .
O7 Zn1 O2 105.99(9) . .
O7 Zn1 O3 111.37(9) . .
O7 Zn1 O4 121.31(9) . .
O1 Zn2 Zn1 149.46(7) . .
O1 Zn2 O4 119.39(8) . .
O1 Zn2 O5 101.43(9) . .
O1 Zn2 O6 106.85(9) . .
O4 Zn2 Zn1 38.16(5) . .
O4 Zn2 O5 102.37(8) . .
O4 Zn2 O6 114.96(8) . .
O5 Zn2 Zn1 73.37(6) . .
O5 Zn2 O6 110.73(9) . .
O6 Zn2 Zn1 102.99(6) . .
O4 Si3 O4 112.65(12) 6_576 8_756
O4 Si3 O4 107.90(6) 6_576 3_665
O4 Si3 O4 112.65(12) . 3_665
O4 Si3 O4 107.90(6) 3_665 8_756
O4 Si3 O4 107.90(6) . 6_576
O4 Si3 O4 107.90(6) . 8_756
C1 O1 Zn2 133.26(18) 6_576 .
C1 O2 Zn1 127.19(19) . .
C6 O3 Zn1 124.34(19) . .
Zn1 O4 Zn2 103.63(8) . .
Si3 O4 Zn1 128.14(10) . .
Si3 O4 Zn2 128.07(10) . .
C6 O5 Zn2 133.71(18) . .
C5 O6 Zn2 125.71(18) . .
C5 O7 Zn1 133.31(19) 8_756 .
O1 C1 O2 126.0(2) 8_756 .
O1 C1 C2AA 116.9(2) 8_756 .
O2 C1 C2AA 117.1(2) . .
O6 C5 O7 125.3(3) . 6_576
O6 C5 C3AA 118.4(2) . .
O7 C5 C3AA 116.3(3) 6_576 .
O3 C6 C8 117.1(2) . .
O5 C6 O3 125.3(3) . .
O5 C6 C8 117.6(2) . .
C2 C8 C6 119.8(2) . .
C2 C8 C0AA 119.9(3) . .
C0AA C8 C6 120.3(2) . .
C2 C2AA C1 120.0(2) 4_465 .
C2 C2AA C3 120.1(2) 4_465 .
C3 C2AA C1 119.9(2) . .
C2AA C2 C8 119.7(2) 2_654 .
C1AA C3 C2AA 120.0(3) 4_465 .
C0AA C1AA C3 120.1(3) . 2_654
C1AA C0AA C8 120.1(3) . .
C5AA C3AA C5 121.0(3) . .
C4AA C3AA C5 119.1(3) . .
C4AA C3AA C5AA 120.0(3) . .
C3AA C5AA C3AA 119.6(4) . 3_565
C6AA C4AA C3AA 119.8(3) . .
C4AA C6AA C4AA 120.9(4) 3_565 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 Zn2 3.0582(5) .
Zn1 O2 1.951(2) .
Zn1 O3 1.921(2) .
Zn1 O4 1.9445(17) .
Zn1 O7 1.912(2) .
Zn2 O1 1.9413(19) .
Zn2 O4 1.9461(17) .
Zn2 O5 1.951(2) .
Zn2 O6 1.9603(19) .
Si3 O4 1.6223(17) 6_576
Si3 O4 1.6223(17) 8_756
Si3 O4 1.6223(17) .
Si3 O4 1.6223(17) 3_665
O1 C1 1.253(3) 6_576
O2 C1 1.255(3) .
O3 C6 1.261(3) .
O5 C6 1.255(3) .
O6 C5 1.250(3) .
O7 C5 1.265(3) 8_756
C1 C2AA 1.498(4) .
C5 C3AA 1.500(4) .
C6 C8 1.491(4) .
C8 C2 1.388(4) .
C8 C0AA 1.389(4) .
C2AA C2 1.382(4) 4_465
C2AA C3 1.389(4) .
C3 C1AA 1.380(4) 4_465
C1AA C0AA 1.378(4) .
C3AA C5AA 1.390(3) .
C3AA C4AA 1.386(4) .
C4AA C6AA 1.374(4) .
