Tunable Anisotropic Thermal Expansion of a Porous Zinc(II) Metal-Organic Framework
Ilne Grobler; Vincent J. Smith; Prashant M. Bhatt; Simon A. Herbert; Leonard J. Barbour; Journal of the American Chemical Society 135 (2013) 6411–6414; doi:10.1021/ja401671p

data_4119695
_publ_section_title
;
 Tunable Anisotropic Thermal Expansion of a Porous Zinc(II) Metal-Organic
 Framework
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6411
_journal_page_last               6414
_journal_paper_doi               10.1021/ja401671p
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety         'C18 H11 N2 O3 Zn (C3H7OH)'
_chemical_formula_sum            'C21 H19 N2 O4 Zn'
_chemical_formula_weight         428.75
_chemical_name_common            'MOF-150 (n-propanol)'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           82
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_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                   26.742(4)
_cell_length_b                   26.742(4)
_cell_length_c                   5.1504(8)
_cell_measurement_reflns_used    5366
_cell_measurement_temperature    101(2)
_cell_measurement_theta_max      27.8775
_cell_measurement_theta_min      2.4085
_cell_volume                     3683.2(10)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'X-Seed (Barbour,2001; Atwood & Barbour,2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      101(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_device_type  'Bruker Apex SMART CCD area-detector'
_diffrn_measurement_method       \w
_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  0.0260
_diffrn_reflns_av_sigmaI/netI    0.0420
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            11035
_diffrn_reflns_theta_full        25.75
_diffrn_reflns_theta_max         28.05
_diffrn_reflns_theta_min         1.08
_exptl_absorpt_coefficient_mu    1.365
_exptl_absorpt_correction_T_max  0.8426
_exptl_absorpt_correction_T_min  0.6541
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   (SAINT(Bruker,2008))
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_description       Block
_exptl_crystal_F_000             1768
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.838
_refine_diff_density_min         -0.577
_refine_diff_density_rms         0.078
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.007(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4008
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0368
_refine_ls_shift/su_max          1.218
_refine_ls_shift/su_mean         0.037
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0593P)^2^+3.2947P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0950
_refine_ls_wR_factor_ref         0.0968
_reflns_number_gt                3793
_reflns_number_total             4008
_reflns_threshold_expression     >2s(I)
_cod_data_source_file            ja401671p_si_001_7.cif
_cod_data_source_block           C:1_n-PrOH_100K
_cod_original_sg_symbol_Hall     I-4
_cod_database_code               4119695