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_4116927
_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            'C40 H40 B F4 Fe O0.5 P2 Rh S2'
_chemical_formula_weight         900.35
_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                 110.03(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.252(2)
_cell_length_b                   20.884(4)
_cell_length_c                   17.140(3)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      7.5
_cell_volume                     4120.4(13)
_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  0.0505
_diffrn_reflns_av_sigmaI/netI    0.0925
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6344
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         2.02
_diffrn_standards_decay_%        <1.0
_diffrn_standards_interval_count 197
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.978
_exptl_crystal_colour            reddish-brown
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1832
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.890
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.040
_refine_ls_goodness_of_fit_obs   1.112
_refine_ls_hydrogen_treatment    'idealized contributions'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         5245
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.158
_refine_ls_restrained_S_obs      1.117
_refine_ls_R_factor_all          0.1133
_refine_ls_R_factor_obs          0.0635
_refine_ls_shift/esd_max         -0.007
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'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_all         0.2006
_refine_ls_wR_factor_obs         0.1532
_reflns_number_observed          3432
_reflns_number_total             5258
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja963008a_2.cif
_cod_data_source_block           mir06
_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^)+(0.1000P)^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^)+(0.1000P)^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        4120(1)
_cod_original_formula_sum        'C40 H40 B F4 Fe O0.50 P2 Rh S2'
_cod_database_code               4116927