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_4312792
_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_absolute_configuration unk
_chemical_formula_moiety         'C84 H84 Au2 P8 2+ , 2(F6 P -)'
_chemical_formula_sum            'C84 H84 Au2 F12 P10'
_chemical_formula_weight         2025.24
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2c'
_symmetry_space_group_name_H-M   'P 1 1 21'
_audit_creation_date             2000-01-26
_audit_creation_method           'by teXsan v1.8'
_audit_update_record
;
meso-P4_/_Au_/_PF6
1997-06-25 - Report on C84 H84 Au2 F12 P10
             by Anthony C. Willis and A. David Rae
             for S. Bruce Wild
2002-05-17 - acw  compiles cif
2002-05-17 - passes checkcif tests with warnings
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.385(4)
_cell_length_b                   14.820(4)
_cell_length_c                   46.175(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    193.2
_cell_measurement_theta_max      53.8
_cell_measurement_theta_min      45.4
_cell_volume                     16687(5)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan (MSC, 1992-1997)'
_computing_publication_material  'teXsan (MSC, 1992-1997)'
_computing_structure_refinement  'RAELS96 (Rae, 1996)'
_computing_structure_solution
;
SIR92 (Altomare, et. al. 1994)
;
_diffrn_ambient_temperature      193.2
_diffrn_measured_fraction_theta_full 0.53
_diffrn_measured_fraction_theta_max 0.53
_diffrn_measurement_device_type  'Rigaku AFC6R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.03261
_diffrn_orient_matrix_UB_12      0.02569
_diffrn_orient_matrix_UB_13      -0.01022
_diffrn_orient_matrix_UB_21      -0.02135
_diffrn_orient_matrix_UB_22      0.00202
_diffrn_orient_matrix_UB_23      -0.01848
_diffrn_orient_matrix_UB_31      -0.01275
_diffrn_orient_matrix_UB_32      0.06236
_diffrn_orient_matrix_UB_33      0.00481
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.00000
_diffrn_reflns_av_sigmaI/netI    0.110
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            13497
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        60
_diffrn_reflns_theta_max         60.04
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        0.18
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    8.816
_exptl_absorpt_correction_T_max  .262
_exptl_absorpt_correction_T_min  .136
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
\y scans (North,Phillips & Matthews, 1968)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             8032.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.26
_refine_diff_density_min         -.94
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.75
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     643
_refine_ls_number_reflns         9548
_refine_ls_R_factor_gt           0.085
_refine_ls_shift/su_max          0.3
_refine_ls_shift/su_mean         0.04
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.0025|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.118
_reflns_number_gt                9528
_reflns_number_total             13497
_reflns_threshold_expression     I>3.00\s(I)
_cod_data_source_file            ic0348704si20030724_024536_1.cif
_cod_data_source_block           vcc7
_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_cell_volume        16687(4)
_cod_original_sg_symbol_H-M      'P 1 1 21 '
_cod_original_formula_sum        'C84 H84 Au2 F12 P10 '
_cod_database_code               4312792