Experimental and Computational Study of BODIPY Dye-Labeled Cavitand Dynamics.
Pochorovski, Igor; Knehans, Tim; Nettels, Daniel; Müller, Astrid M; Schweizer, W. Bernd; Caflisch, Amedeo; Schuler, Benjamin; Diederich, François; Journal of the American Chemical Society 136 (2014) 2441–2449; doi:10.1021/ja4104292

data_4120545
_publ_section_title
;
 Experimental and Computational Study of BODIPY Dye-Labeled Cavitand
 Dynamics.
;
_journal_issue                   6
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2441
_journal_page_last               2449
_journal_paper_doi               10.1021/ja4104292
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety         'C100 H88 I2 N6 O16, 15(C H Cl3)'
_chemical_formula_sum            'C115 H103 Cl45 I2 N6 O16'
_chemical_formula_weight         3674.08
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 106.309(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   27.741(2)
_cell_length_b                   29.059(3)
_cell_length_c                   38.382(3)
_cell_measurement_reflns_used    9104
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.97
_cell_measurement_theta_min      2.21
_cell_volume                     29696(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0789
_diffrn_reflns_av_sigmaI/netI    0.1135
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            239167
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         1.11
_exptl_absorpt_coefficient_mu    1.293
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             14672
_refine_diff_density_max         8.089
_refine_diff_density_min         -5.517
_refine_diff_density_rms         0.419
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   3.173
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2049
_refine_ls_number_reflns         67783
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      3.177
_refine_ls_R_factor_all          0.3280
_refine_ls_R_factor_gt           0.2248
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5452
_refine_ls_wR_factor_ref         0.5843
_reflns_number_gt                33738
_reflns_number_total             67783
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja4104292_si_001.cif
_cod_data_source_block           mo_d300811_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/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        29695(4)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4120545