Near-zero thermal expansion coordinated with geometric flexibility and π⋯π interaction in anisotropic [Zn8(SiO4)(m-BDC)6]n
Liu, Zhanning; Jiang, Xingxing; Wang, Chiming; Liu, Chenxi; Lin, Zheshuai; Deng, Jinxia; Chen, Jun; Xing, Xianran; Inorganic Chemistry Frontiers 6 (2019) 1675–; doi:10.1039/C9QI00354A

data_4350026
_publ_section_title
;
 Near-zero thermal expansion coordinated with geometric flexibility and
 \p&#x22EF;\p 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                   13.68397(19)
_cell_length_b                   13.68397(19)
_cell_length_c                   15.0654(3)
_cell_measurement_reflns_used    2852
_cell_measurement_temperature    99.7(6)
_cell_measurement_theta_max      66.9790
_cell_measurement_theta_min      3.1910
_cell_volume                     2821.01(8)
_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      99.7(6)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0148
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            4771
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.212
_diffrn_reflns_theta_max         67.212
_diffrn_reflns_theta_min         4.365
_exptl_absorpt_coefficient_mu    4.689
_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    1.883
_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         0.580
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         2488
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.173
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0281
_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/[\s^2^(Fo^2^)+(0.0278P)^2^+3.7690P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0665
_refine_ls_wR_factor_ref         0.0676
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2374
_reflns_number_total             2488
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9qi00354a2.cif
_cod_data_source_block           100k_sq
_cod_original_cell_volume        2821.01(10)
_cod_original_sg_symbol_H-M      'P 42/n'
_cod_database_code               4350026
_shelx_shelxl_version_number     2016/6
_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)
;
_shelx_res_checksum              26617
_olex2_submission_special_instructions 'No special instructions were received'