"Nanoscale Lattice Fence" in a Metal-Organic Framework: Interplay between Hinged Topology and Highly Anisotropic Thermal Response
Lucas D. DeVries; Paul M. Barron; Evan P. Hurley; Chunhua Hu; Wonyoung Choe; Journal of the American Chemical Society 133 (2011) 14848–14851; doi:10.1021/ja2032822

data_4106796
_publ_contact_author_address
; 
New York University
Department of Chemistry
100 Washington Square East Room 1001
New York, NY 10003-6688
USA 
;
_publ_contact_author_name        'Hu, Chunhua'
_publ_section_title
;
 "Nanoscale Lattice Fence" in a Metal-Organic Framework: Interplay between
 Hinged Topology and Highly Anisotropic Thermal Response
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14848
_journal_page_last               14851
_journal_paper_doi               10.1021/ja2032822
_journal_volume                  133
_journal_year                    2011
_chemical_formula_sum            'C40 H26 Cd I2 N8'
_chemical_formula_weight         984.89
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           58
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_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            2
_cell_length_a                   8.8045(6)
_cell_length_b                   18.2945(13)
_cell_length_c                   20.3640(15)
_cell_measurement_reflns_used    6254
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.99
_cell_measurement_theta_min      2.52
_cell_volume                     3280.1(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'omega scans'
_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  0.0506
_diffrn_reflns_av_sigmaI/netI    0.0333
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            20397
_diffrn_reflns_theta_full        26.04
_diffrn_reflns_theta_max         26.04
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    1.297
_exptl_absorpt_correction_T_max  0.9033
_exptl_absorpt_correction_T_min  0.5100
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    0.997
_exptl_crystal_description       needle
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.405
_refine_diff_density_min         -0.850
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     143
_refine_ls_number_reflns         3334
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      1.387
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0476
_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^)+(0.0861P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1273
_refine_ls_wR_factor_ref         0.1347
_reflns_number_gt                2542
_reflns_number_total             3334
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja2032822_si_003.cif
_cod_data_source_block           c7ch19-200kfsq
_cod_original_sg_symbol_H-M      'P n n m '
_cod_database_code               4106796