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_4323373
_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         'C42 H42 Cu P4 1+, F6 P 1-, C2 H6 O '
_chemical_formula_structural
;
[Cu (C42 H42 P4) ] (P F6) (C2 H6 O)
;
_chemical_formula_sum            'C44 H48 Cu F6 O P5'
_chemical_formula_weight         925.27
_chemical_name_systematic
;
[T-4-[(R-(R~*~,R~*~)]]-\L-(--)-(1,1,4,7,10,10-hexaphenyl-1,4,7,10-
tetraphosphadecane)copper(I) hexafluorophosphate ethanol-solvate
;
_space_group_IT_number           78
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      78
_symmetry_space_group_name_Hall  'P 4cw'
_symmetry_space_group_name_H-M   'P 43'
_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                   10.435(2)
_cell_length_b                   10.435
_cell_length_c                   41.040(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    213.2
_cell_measurement_theta_max      48.3
_cell_measurement_theta_min      37.2
_cell_volume                     4468.8(10)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan (MSC, 1995)'
_computing_publication_material  'teXsan (MSC, 1995)'
_computing_structure_refinement  'teXsan (MSC, 1995)'
_computing_structure_solution    'DIRDIF92 (Beurskens et al, 1992)'
_diffrn_ambient_temperature      213.2
_diffrn_measurement_device       'Rigaku AFC6R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.06308
_diffrn_orient_matrix_UB_12      0.06713
_diffrn_orient_matrix_UB_13      0.00672
_diffrn_orient_matrix_UB_21      -0.06380
_diffrn_orient_matrix_UB_22      0.06829
_diffrn_orient_matrix_UB_23      -0.00539
_diffrn_orient_matrix_UB_31      -0.03368
_diffrn_orient_matrix_UB_32      -0.00364
_diffrn_orient_matrix_UB_33      0.02279
_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  0.02406
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3820
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         60.09
_diffrn_reflns_theta_min         3.23
_diffrn_standards_decay_%        0.63
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.879
_exptl_absorpt_correction_T_max  0.789
_exptl_absorpt_correction_T_min  0.619
_exptl_absorpt_correction_type
;
analytical (de Meulenaer & Tompa, 1965)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1912.00
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.43
_refine_diff_density_min         -0.24
_refine_ls_abs_structure_details
;
Refinement of the present model gave a lower R-factor than was obtained in 
space group P4~1~ with coordinates transformed by (-x,-y,-z).  This 
assignment of the absolute structure is in agreement with the known chirality 
of the ligand.
;
_refine_ls_extinction_coef       0.000000363
_refine_ls_extinction_expression 'equ(3) Acta Cryst.(1968) A24, p213.'
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_obs   1.920
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    2
_refine_ls_number_parameters     513
_refine_ls_number_reflns         3072
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0300
_refine_ls_shift/esd_max         0.0760
_refine_ls_shift/esd_mean        0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00002|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0340
_reflns_number_observed          3072
_reflns_number_total             3414
_reflns_observed_criterion       >3.00\s(I)
_cod_data_source_file            ic9610344_2.cif
_cod_data_source_block           gfs13
_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) +
0.00002|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) + 0.00002|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4469.0(7)
_cod_original_sg_symbol_H-M      'P 43 '
_cod_original_formula_sum        'C44 H48 Cu F6 O P5 '
_cod_database_code               4323373