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_4323372
_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         'C62 H70 N2 P4 Pd2 2+, (F6 P -)2'
_chemical_formula_structural
;
[Pd2 (C42 H42 P4) (C10 H14 N)2], (P F6)2
;
_chemical_formula_sum            'C62 H70 F12 N2 P6 Pd2'
_chemical_formula_weight         1469.89
_chemical_name_systematic
;
[SP-4-4-[(R~C~),(R~P~,R~P~)]]-bis[1-[1-dimethylamino)ethyl]-2-phenyl-
C^2^,N](1,1,4,7,10,10-hexaphenyl-1,4,7,10-tetraphosphadecane-
P,P,P,P)dipalladium(II) hexafluorophosphate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_date             97-07-09
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_audit_update_record
;
97-07-09  acw edits cif of first compound of IC9610344
;
_cell_angle_alpha                90.0
_cell_angle_beta                 103.090(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   10.841(3)
_cell_length_b                   13.668(2)
_cell_length_c                   22.330(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      20
_cell_measurement_theta_min      16
_cell_volume                     3222.8(11)
_computing_cell_refinement       xtal_LATCON
_computing_data_collection
;
Philips PW1100/20 software 1976
;
_computing_data_reduction        xtal_DIFDAT_ABSORB_SORTRF_ADDREF
_computing_molecular_graphics    xtal
_computing_publication_material  xtal_BONDLA_CIFIO
_computing_structure_refinement  xtal_CRYLSQ
_computing_structure_solution    xtal
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Philips PW1100/20'
_diffrn_measurement_method       '\w--2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  .011
_diffrn_reflns_av_sigmaI/netI    .036
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            5914
_diffrn_reflns_reduction_process perpendicular_monochr_Lp
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.33
_diffrn_standards_decay_%        4
_diffrn_standards_interval_time  180
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .79
_exptl_absorpt_correction_T_max  .894
_exptl_absorpt_correction_T_min  .867
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_meas      ?
_exptl_crystal_description
;
fragment from cluster
;
_exptl_crystal_F_000             1492
_exptl_crystal_size_max          .20
_exptl_crystal_size_mid          .18
_exptl_crystal_size_min          .17
_refine_diff_density_max         .483
_refine_diff_density_min         -.346
_refine_ls_abs_structure_details Flack_xabs_refined
_refine_ls_abs_structure_Flack   0.00(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.01
_refine_ls_goodness_of_fit_obs   2.043
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     757
_refine_ls_number_reflns         4418
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .054
_refine_ls_R_factor_obs          .036
_refine_ls_shift/esd_max         .014
_refine_ls_shift/esd_mean        .002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
w = 1/[\s^2^(F)] 
where \s^2^(I) = \s^2^(I~diff~) + 0.0004 \\times (total counts)^2^
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .039
_refine_ls_wR_factor_obs         .034
_reflns_d_resolution_high        .84
_reflns_d_resolution_low         8.752
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              26
_reflns_limit_l_min              0
_reflns_number_observed          4418
_reflns_number_total             5941
_reflns_observed_criterion       refl_observed_if_Inet_>_3.00_sigma(Inet)
_cod_data_source_file            ic9610344_1.cif
_cod_data_source_block           gfs8
_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_Hall     P_2y1
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4323372