Rotating phenyl rings as a guest-dependent switch in two-dimensional metal-organic frameworks.
Murdock, Christopher R.; McNutt, Nicholas W.; Keffer, David J.; Jenkins, David M.; Journal of the American Chemical Society 136 (2014) 671–678; doi:10.1021/ja4088709

data_4120436
_publ_section_title
;
 Rotating phenyl rings as a guest-dependent switch in two-dimensional
 metal-organic frameworks.
;
_journal_issue                   2
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              671
_journal_page_last               678
_journal_paper_doi               10.1021/ja4088709
_journal_volume                  136
_journal_year                    2014
_chemical_formula_sum            'C39 H51 Cl2 Cu2 N15 O11'
_chemical_formula_weight         1103.93
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.375(12)
_cell_angle_beta                 92.657(12)
_cell_angle_gamma                107.116(11)
_cell_formula_units_Z            1
_cell_length_a                   7.4576(12)
_cell_length_b                   11.4553(18)
_cell_length_c                   15.173(2)
_cell_measurement_temperature    100(2)
_cell_volume                     1211.7(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker-ACS Smart APEX II'
_diffrn_measurement_method       '\w scan'
_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  0.1075
_diffrn_reflns_av_sigmaI/netI    0.1174
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15976
_diffrn_reflns_theta_full        24.89
_diffrn_reflns_theta_max         24.89
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    1.060
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             570
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.786
_refine_diff_density_min         -0.921
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         4155
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.1625
_refine_ls_R_factor_gt           0.0956
_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^)+(0.1207P)^2^+15.4030P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2426
_refine_ls_wR_factor_ref         0.2910
_reflns_number_gt                2507
_reflns_number_total             4155
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja4088709_si_002.cif
_cod_data_source_block           7
_cod_original_sg_symbol_H-M      'p -1'
_cod_database_code               4120436