Mutual induced fit in a synthetic host-guest system.
Sawada, Tomohisa; Hisada, Hayato; Fujita, Makoto; Journal of the American Chemical Society 136 (2014) 4449–4451; doi:10.1021/ja500376x

data_4121531
_publ_contact_author             'Makoto Fujita'
_publ_section_title
;
 Mutual induced fit in a synthetic host-guest system.
;
_journal_issue                   12
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4449
_journal_page_last               4451
_journal_paper_doi               10.1021/ja500376x
_journal_volume                  136
_journal_year                    2014
_chemical_formula_sum            'C67.5 H109 N40.5 O54.25 Pd6'
_chemical_formula_weight         2994.35
_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                71.0710(10)
_cell_angle_beta                 77.528(2)
_cell_angle_gamma                68.304(2)
_cell_formula_units_Z            2
_cell_length_a                   14.7826(19)
_cell_length_b                   18.527(2)
_cell_length_c                   23.715(3)
_cell_measurement_reflns_used    9842
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.724
_cell_measurement_theta_min      2.219
_cell_volume                     5674.3(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker XP'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.928
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  'focusing mirror'
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_sigmaI/netI    0.0650
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            64879
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         1.23
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    1.042
_exptl_absorpt_correction_T_max  0.8346
_exptl_absorpt_correction_T_min  0.4540
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.752
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3015
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.263
_refine_diff_density_min         -1.380
_refine_diff_density_rms         0.203
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1313
_refine_ls_number_reflns         26118
_refine_ls_number_restraints     63
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.1162
_refine_ls_R_factor_gt           0.0831
_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^)+(0.0790P)^2^+85.8840P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2044
_refine_ls_wR_factor_ref         0.2238
_reflns_number_gt                18876
_reflns_number_total             26118
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja500376x_si_001.cif
_cod_data_source_block           hisada01
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        5674.5(13)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C67.50 H109 N40.50 O54.25 Pd6'
_cod_database_code               4121531