Self-Assembly of Homochiral Double Helix and Side-by-Side Helix Conformers of Double-Stranded Disilver(I)- and Digold(I)-Tetra(tertiary phosphine) Helicates
Anthea L. Airey; Gerhard F. Swiegers; Anthony C. Willis; S. Bruce Wild; Inorganic Chemistry 36 (1997) 1588–1597; doi:10.1021/ic9610344

data_4323375
_publ_contact_author
;
      Dr S. Bruce Wild
      Research School of Chemistry
      Institute of Advanced Studies
      Australian National University
      Canberra, A.C.T.
      Australia    0200
;
_publ_contact_author_email       ' willis@rsc3.anu.edu.au '
_publ_contact_author_fax         '  61 6 249 0750  '
_publ_section_title
;
 Self-Assembly of Homochiral Double Helix and Side-by-Side Helix
 Conformers of Double-Stranded Disilver(I)- and Digold(I)-Tetra(tertiary
 phosphine) Helicates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1588
_journal_page_last               1597
_journal_paper_doi               10.1021/ic9610344
_journal_volume                  36
_journal_year                    1997
_chemical_formula_moiety         'C84 H84 Au2 P8 2+, (F6 P 1-)2, C2 H2 Cl2 '
_chemical_formula_structural
;
[Au2 (C42 H42 P4)2 ] (P F6)2 (C2 H2 Cl2)
;
_chemical_formula_sum            'C85 H86 Au2 Cl2 F12 P10'
_chemical_formula_weight         2110.17
_chemical_name_systematic
;
[T-4-[(R-(R~*~,R~*~)]]-\L-(--)-bis(1,1,4,7,10,10-hexaphenyl-1,4,7,10-
tetraphosphadecane)digold(I) hexafluorophosphate dichloromethane-solvate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_date             1997-07-09
_audit_creation_method           'by teXsan v1.7'
_audit_update_record
;
97-07-10  acw modifies cif
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.924(5)
_cell_length_b                   18.392(7)
_cell_length_c                   29.384(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      11.0
_cell_measurement_theta_min      10.0
_cell_volume                     8606(5)
_computing_cell_refinement       xtal_LATCON
_computing_data_collection
;
Philips PW1100/20 software 1976
;
_computing_data_reduction        xtal_DIFDAT_ABSORB_ADDREF
_computing_publication_material  'teXsan (MSC, 1995)'
_computing_structure_refinement  'teXsan (MSC, 1995)'
_computing_structure_solution    'DIRDIF92 (Beurskens et al, 1992)'
_diffrn_ambient_temperature      293.2
_diffrn_measurement_device       'Philips PW1100/20'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_detector       'scintillation counter'
_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  0.00000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6230
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         22.52
_diffrn_reflns_theta_min         2.56
_diffrn_standards_decay_%        6
_diffrn_standards_interval_time  180
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.735
_exptl_absorpt_correction_T_max  0.674
_exptl_absorpt_correction_T_min  0.597
_exptl_absorpt_correction_type
;
analytical (de Meulenaer & Tompa, 1965)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             4184.00
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.54
_refine_diff_density_min         -0.52
_refine_ls_abs_structure_details
;
The absolute structure was assigned on the basis of the known chirality of the 
ligand.
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.220
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     1000
_refine_ls_number_reflns         4349
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0350
_refine_ls_shift/esd_max         0.1380
_refine_ls_shift/esd_mean        0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00001|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0220
_reflns_number_observed          4349
_reflns_number_total             6230
_reflns_observed_criterion       >3.00\s(I)
_cod_data_source_file            ic9610344_4.cif
_cod_data_source_block           ALA6
_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 'w = 1/[\s^2^(Fo) +
0.00001|Fo|^2^]' 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) + 0.00001|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        8606(4)
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_original_formula_sum        'C85 H86 Au2 Cl2 F12 P10 '
_cod_database_code               4323375