Diastereoselectivity and Molecular Recognition in the Self-Assembly of Double-Stranded Dinuclear Metal Complexes of the Type [M2{(R*,S*)-tetraphos}2](PF6)2 (M = Ag and Au)
Christopher J. Blake; Vernon C. Cook; Max A. Keniry; Heather J. Kitto; A. David Rae; Gerhard F. Swiegers; Anthony C. Willis; Johann Zank; S. Bruce Wild; Inorganic Chemistry 42 (2003) 8709–8715; doi:10.1021/ic0348704

data_4312793
_publ_contact_author_address
;
Research School of Chemistry,
Australian National University,
Canberra, A. C. T. 0200, Australia
;
_publ_contact_author_email       ' willis@rsc.anu.edu.au '
_publ_contact_author_fax         ' 61 2 6125 0750 '
_publ_contact_author_name        ' Anthony C. Willis '
_publ_contact_author_phone       ' 61 2 6125 4109 '
_publ_section_title
;
 Diastereoselectivity and Molecular Recognition in the Self-Assembly of
 Double-Stranded Dinuclear Metal Complexes of the Type
 [M2{(R*,S*)-tetraphos}2](PF6)2 (M = Ag and Au)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8709
_journal_page_last               8715
_journal_paper_doi               10.1021/ic0348704
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety         'C84 H84 Ag2 P8 2+, 2(F6 P - )'
_chemical_formula_sum            'C84 H84 Ag2 F12 P10'
_chemical_formula_weight         1847.04
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             2001-01-19
_audit_creation_method           'by teXsan v1.8'
_audit_update_record
;
2001-01-22 - Report on C84 H84 Ag F12 P10 
             by Anthony C. Willis
             for  Johann Zank and S. Bruce Wild
2001-01-22 - passes checkcif tests with minor warning
;
_cell_angle_alpha                90
_cell_angle_beta                 103.8963(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.3784(2)
_cell_length_b                   47.320(1)
_cell_length_c                   17.3385(4)
_cell_measurement_reflns_used    123981
_cell_measurement_temperature    200.0
_cell_measurement_theta_max      25.028
_cell_measurement_theta_min      2.910
_cell_volume                     8265.8(3)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       KappaCCD
_computing_data_reduction        'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_publication_material  'teXsan (MSC, 1992-1997)'
_computing_structure_refinement  'teXsan (MSC, 1992-1997)'
_computing_structure_solution
;
DIRDIF92 PATTY (Beurskens, 1992)
;
_diffrn_ambient_temperature      200.0
_diffrn_measured_fraction_theta_full 1.
_diffrn_measured_fraction_theta_max 1.
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       ' \f and \w scans with CCD '
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_UB_11      0.01314
_diffrn_orient_matrix_UB_12      0.01811
_diffrn_orient_matrix_UB_13      -0.02683
_diffrn_orient_matrix_UB_21      0.06254
_diffrn_orient_matrix_UB_22      0.00666
_diffrn_orient_matrix_UB_23      0.04993
_diffrn_orient_matrix_UB_31      0.07595
_diffrn_orient_matrix_UB_32      -0.00862
_diffrn_orient_matrix_UB_33      -0.01782
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.08654
_diffrn_reflns_av_sigmaI/netI    0.150
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       56
_diffrn_reflns_limit_k_min       -56
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            86395
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.95
_diffrn_standards_decay_%        0.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.737
_exptl_absorpt_correction_T_max  0.947
_exptl_absorpt_correction_T_min  0.856
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
 via Gaussian approximation (Coppens, 1970) implemented in maXus
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_meas      ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             3760.00
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.84
_refine_diff_density_min         -0.58
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.815
_refine_ls_goodness_of_fit_ref   0.922
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     973
_refine_ls_number_reflns         7710
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0387
_refine_ls_shift/su_max          0.0037
_refine_ls_shift/su_mean         0.0029
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
w = 1/[\s^2^(Fo)] 
;
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0477
_refine_ls_wR_factor_ref         0.0382
_reflns_number_gt                7710
_reflns_number_total             14494
_reflns_threshold_expression     I>2.00\s(I)
_cod_data_source_file            ic0348704si20030724_024536_2.cif
_cod_data_source_block           jxz7
_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 
;
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_original_formula_sum        'C84 H84 Ag2 F12 P10 '
_cod_database_code               4312793