Probing the Mechanistic and Energetic Basis for the Weak-Link Approach to Supramolecular Coordination Complexes
Holliday, Bradley J.; Jeon, You-Moon; Mirkin, Chad A.; Stern, Charlotte L.; Incarvito, Christopher D.; Zakharov, Lev N.; Sommer, Roger D.; Rheingold, Arnold L.; Organometallics 21 (2002) 5713–; doi:10.1021/om020739c

data_4077139
_publ_section_title
;
 Probing the Mechanistic and Energetic Basis for the Weak-Link Approach to
 Supramolecular Coordination Complexes
;
_journal_issue                   26
_journal_name_full               Organometallics
_journal_page_first              5713
_journal_paper_doi               10.1021/om020739c
_journal_volume                  21
_journal_year                    2002
_chemical_formula_moiety
'C84 H80 N4 O4 P4 Rh2, 2(B F4), 2(C H2 Cl2), 2(H2 O)'
_chemical_formula_sum            'C86 H88 B2 Cl4 F8 N4 O6 P4 Rh2'
_chemical_formula_weight         1918.72
_chemical_name_systematic
; 
 [(m2-1,4-bis(2-(diphenylphosphino)ethoxy)naphthalene)2Rh2(CD3CN)4]
 [BF4]2 
;
_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                84.261(3)
_cell_angle_beta                 89.892(3)
_cell_angle_gamma                83.049(3)
_cell_formula_units_Z            1
_cell_length_a                   10.693(2)
_cell_length_b                   12.056(2)
_cell_length_c                   18.979(3)
_cell_measurement_reflns_used    5057
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.14
_cell_measurement_theta_min      2.62
_cell_volume                     2416.4(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.883
_diffrn_measured_fraction_theta_max 0.883
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0324
_diffrn_reflns_av_sigmaI/netI    0.0794
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            14897
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.08
_exptl_absorpt_coefficient_mu    0.580
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             980
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.421
_refine_diff_density_min         -1.000
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         10565
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.150
_refine_ls_R_factor_all          0.0947
_refine_ls_R_factor_gt           0.0786
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0739P)^2^+6.8574P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1911
_refine_ls_wR_factor_ref         0.2014
_reflns_number_gt                8769
_reflns_number_total             10565
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om020739c.cif
_cod_data_source_block           complex9b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2416.3(8)
_cod_database_code               4077139