Quantification of the Effect of Conformational Restriction on Supramolecular Effective Molarities
Harry Adams; Elena Chekmeneva; Christopher A. Hunter; Maria Cristina Misuraca; Cristina Navarro; Simon M. Turega; Journal of the American Chemical Society 135 (2013) 1853–1863; doi:10.1021/ja310221t

data_4119264
_publ_section_title
;
 Quantification of the Effect of Conformational Restriction on
 Supramolecular Effective Molarities
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1853
_journal_page_last               1863
_journal_paper_doi               10.1021/ja310221t
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety         'C67 H49 N5 O8 Zn, 2(C H2 Cl2)'
_chemical_formula_sum            'C69 H53 Cl4 N5 O8 Zn'
_chemical_formula_weight         1287.33
_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                89.6770(10)
_cell_angle_beta                 75.8270(10)
_cell_angle_gamma                74.2760(10)
_cell_formula_units_Z            2
_cell_length_a                   13.5053(2)
_cell_length_b                   15.0706(2)
_cell_length_c                   15.8304(3)
_cell_measurement_reflns_used    111827
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      2.91
_cell_measurement_theta_min      27.48
_cell_volume                     3000.66(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT, SADABS and XPREP'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\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  0.0798
_diffrn_reflns_av_sigmaI/netI    0.0600
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            64042
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.43
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    0.650
_exptl_absorpt_correction_T_max  0.9871
_exptl_absorpt_correction_T_min  0.8919
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_description       lath
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.788
_refine_diff_density_min         -1.544
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     786
_refine_ls_number_reflns         13609
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.1168
_refine_ls_R_factor_gt           0.0839
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0571P)^2^+14.0488P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1797
_refine_ls_wR_factor_ref         0.2009
_reflns_number_gt                10208
_reflns_number_total             13609
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja310221t_si_001.cif
_cod_data_source_block           src0206
_cod_original_cell_volume        3000.66(8)
_cod_database_code               4119264