Electrochemically Controlling Ligand Binding Affinity for Transition Metals via RHLs: The Importance of Electrostatic Effects
Alan M. Allgeier; Caroline S. Slone; Chad A. Mirkin; Louise M. Liable-Sands; Glenn P. A. Yap; Arnold L. Rheingold; Journal of the American Chemical Society 119 (1997) 550–559; doi:10.1021/ja963008a

data_4116928
_publ_contact_author
;
    Professor Chad A. Mirkin
 Department of Chemistry; Northwestern University; 2145 Sheridan Road;
Evanston, IL 60208-3113
;
_publ_contact_author_email       ' camirkin@chem.nwu.edu '
_publ_contact_author_fax         ' (847) 491-7713 '
_publ_contact_author_phone       ' (847) 491-2907 '
_publ_section_title
;
 Electrochemically Controlling Ligand Binding Affinity for Transition
 Metals via RHLs: The Importance of Electrostatic Effects
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              550
_journal_page_last               559
_journal_paper_doi               10.1021/ja963008a
_journal_volume                  119
_journal_year                    1997
_chemical_formula_sum            'C41.8 H38 B2 Cl1.2 F8 Fe O2 P2 Pd'
_chemical_formula_weight         1012.67
_chemical_name_systematic
; 
 ? 
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 103.41(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.653(2)
_cell_length_b                   20.987(2)
_cell_length_c                   15.441(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      7.5
_cell_volume                     4619.0(10)
_computing_cell_refinement       'Siemens P4'
_computing_data_collection       'Siemens P4'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    XP
_computing_publication_material  XCIF
_computing_structure_refinement  'SHELXL-5.03 (Sheldrick, 1994)'
_computing_structure_solution    'SHELXS-5.03 (Sheldrick, 1994)'
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       omega
_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  0.0660
_diffrn_reflns_av_sigmaI/netI    0.1545
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7237
_diffrn_reflns_theta_max         22.51
_diffrn_reflns_theta_min         2.19
_diffrn_standards_decay_%        <1.0
_diffrn_standards_interval_count 197
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.907
_exptl_absorpt_correction_T_max  0.40393
_exptl_absorpt_correction_T_min  0.34064
_exptl_absorpt_correction_type   Semi-empirical
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_meas      ?
_exptl_crystal_description       blade
_exptl_crystal_F_000             2037
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.953
_refine_diff_density_min         -0.700
_refine_diff_density_rms         0.116
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.098
_refine_ls_goodness_of_fit_obs   1.506
_refine_ls_hydrogen_treatment    'idealized contributions'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         5973
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.249
_refine_ls_restrained_S_obs      1.506
_refine_ls_R_factor_all          0.1401
_refine_ls_R_factor_obs          0.0723
_refine_ls_shift/esd_max         -2.418
_refine_ls_shift/esd_mean        0.027
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2022
_refine_ls_wR_factor_obs         0.1642
_reflns_number_observed          2927
_reflns_number_total             5980
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja963008a_3.cif
_cod_data_source_block           mir07a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'Not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4619(1)
_cod_original_sg_symbol_H-M      'P 1 21/c 1'
_cod_original_formula_sum        'C41.80 H38 B2 Cl1.20 F8 Fe O2 P2 Pd'
_cod_database_code               4116928