Directing the Breathing Behavior of Pillared-Layered Metal-Organic Frameworks via a Systematic Library of Functionalized Linkers Bearing Flexible Substituents
Sebastian Henke; Andreas Schneemann; Annika Wütscher; Roland A. Fischer; Journal of the American Chemical Society 134 (2012) 9464–9474; doi:10.1021/ja302991b

data_4118015
_publ_section_title
;
 Directing the Breathing Behavior of Pillared-Layered Metal-Organic
 Frameworks via a Systematic Library of Functionalized Linkers Bearing
 Flexible Substituents
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9464
_journal_page_last               9474
_journal_paper_doi               10.1021/ja302991b
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'C34 H44 N2 O12 Zn2'
_chemical_formula_weight         803.45
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_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                 92.33(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.264(6)
_cell_length_b                   16.410(4)
_cell_length_c                   9.547(5)
_cell_measurement_reflns_used    1960
_cell_measurement_temperature    106(2)
_cell_measurement_theta_max      28.8618
_cell_measurement_theta_min      2.8042
_cell_volume                     2232.8(16)
_computing_cell_refinement       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_data_collection       'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlisPro, Oxford Diffraction Ltd.'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      106(2)
_diffrn_detector_area_resol_mean 8.4171
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1616
_diffrn_reflns_av_sigmaI/netI    0.1822
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            6387
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         3.28
_exptl_absorpt_coefficient_mu    1.126
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74161
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_description       block-shaped
_exptl_crystal_F_000             836
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_platon_squeeze_details
;
;
_refine_diff_density_max         4.434
_refine_diff_density_min         -1.281
_refine_diff_density_rms         0.289
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         2029
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.1525
_refine_ls_R_factor_gt           0.1374
_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/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3176
_refine_ls_wR_factor_ref         0.3328
_reflns_number_gt                1521
_reflns_number_total             2029
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja302991b_si_003.cif
_cod_data_source_block           DP-DMOF
_cod_original_cell_volume        2232.8(17)
_cod_database_code               4118015