Regio- and diastereo-selective formation of dicopper(I) and disilver(I) double helicates with chiral 6-substituted 2,2'∶6',2″-terpyridines
Baum, Gerhard; Constable, Edwin C.; Fenske, Dieter; Housecroft, Catherine E.; Kulke, Torsten; Neuburger, Markus; Zehnder, Margareta; Journal of the Chemical Society, Dalton Transactions  (2000) 945–; doi:10.1039/a909158k

data_7009186
_publ_section_title
;
 Regio- and diastereo-selective formation of dicopper(I) and
 disilver(I) double helicates with chiral 6-substituted
 2,2'&#x2236;6',2&#x2033;-terpyridines
;
_journal_issue                   6
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              945
_journal_paper_doi               10.1039/a909158k
_journal_year                    2000
_chemical_formula_sum            'C52 H58 Ag2 F12 N6 O2 P2'
_chemical_formula_weight         1304.72
_space_group_IT_number           5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 95.59(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   24.641(7)
_cell_length_b                   12.669(2)
_cell_length_c                   8.390(3)
_cell_measurement_temperature    203(2)
_cell_volume                     2606.7(13)
_computing_cell_refinement       'STOE_IPDS software'
_computing_data_collection       'STOE_IPDS software'
_computing_data_reduction        'STOE_IPDS software'
_computing_molecular_graphics    'SCHAKAL (Keller 1993)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measurement_device       'STOE IPDS'
_diffrn_measurement_method       'Image Plate'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_sigmaI/netI    0.0227
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            6901
_diffrn_reflns_theta_max         28.08
_diffrn_reflns_theta_min         3.99
_exptl_absorpt_coefficient_mu    0.903
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_F_000             1320
_refine_diff_density_max         0.513
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.065
_refine_ls_goodness_of_fit_obs   1.048
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         4821
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.065
_refine_ls_restrained_S_obs      1.048
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_obs          0.0253
_refine_ls_shift/esd_max         0.020
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[s^2^(Fo^2^)+( 0.0486P)^2^+1.1634P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0702
_refine_ls_wR_factor_obs         0.0687
_reflns_number_observed          4773
_reflns_number_total             4821
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            a909158k.txt
_cod_data_source_block           const259
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[s^2^(Fo^2^)+(
0.0486P)^2^+1.1634P] where P=(Fo^2^+2Fc^2^)/3' 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^2^)+( 0.0486P)^2^+1.1634P] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               7009186