Controlling Structure Beyond the Initial Coordination Sphere: Complexation-Induced Reversed Micelle Formation in Calix[4]pyrrole-Containing Diblock Copolymers.
Chi, Xiaodong; Peters, Gretchen M.; Brockman, Chandler; Lynch, Vincent M.; Sessler, Jonathan L.; Journal of the American Chemical Society 140 (2018) 13219–13222; doi:10.1021/jacs.8b09620

data_4133326
_publ_section_title
;
 Controlling Structure Beyond the Initial Coordination Sphere:
 Complexation-Induced Reversed Micelle Formation in
 Calix[4]pyrrole-Containing Diblock Copolymers.
;
_journal_issue                   41
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13219
_journal_page_last               13222
_journal_paper_doi               10.1021/jacs.8b09620
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety
;
 2 C51 H54 N4 O6, 2 Cs 1+, F 1-, 0.8 Cl 1-, 2 H2 O, 
 0.2 C2 H3 O2 1-
;
_chemical_formula_sum            'C51 H54 Cl0.5 Cs F0.5 N4 O7'
_chemical_formula_weight         995.11
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 92.2630(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.8755(2)
_cell_length_b                   23.2023(2)
_cell_length_c                   17.02510(10)
_cell_measurement_reflns_used    24186
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.3
_cell_measurement_theta_min      1.66
_cell_volume                     10213.41(13)
_computing_cell_refinement
'CrysAlisPro V 1.171.38.46, Agilent Technologies'
_computing_data_collection       'Beamline Operating Software, BOS/B3'
_computing_data_reduction
'CrysAlisPro V 1.171.38.46, Agilent Technologies'
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_publication_material  'Shelxl-2016/6, Sheldrick, G. M.'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Beamline 5.0.3 ALS'
_diffrn_measurement_method       \p-scans
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.800
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            47203
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        27.543
_diffrn_reflns_theta_max         27.543
_diffrn_reflns_theta_min         1.671
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    1.060
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.655
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_description       plate
_exptl_crystal_F_000             4096
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.905
_refine_diff_density_min         -2.232
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.324
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1188
_refine_ls_number_reflns         16038
_refine_ls_number_restraints     781
_refine_ls_restrained_S_all      1.318
_refine_ls_R_factor_all          0.0821
_refine_ls_R_factor_gt           0.0774
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1179P)^2^+17.3983P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2378
_refine_ls_wR_factor_ref         0.2411
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14539
_reflns_number_total             16038
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b09620_si_003.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C51 H54 Cl0.50 Cs F0.50 N4 O7'
_cod_database_code               4133326
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              98917
_shelx_hkl_checksum              87933
_shelx_fab_checksum              52831