Octahedral Complexes with Predetermined Helical Chirality: Xylene-Bridged Bis([4,5]-pineno-2,2'-bipyridine) Ligands (Chiragen[o-,m-,p-xyl]) with Ruthenium(II)
Hansruedi Mürner; Alex von Zelewsky; Helen Stoeckli-Evans; Inorganic Chemistry 35 (1996) 3931–3935; doi:10.1021/ic951539e

data_4323851
_publ_section_title
;
 Octahedral Complexes with Predetermined Helical Chirality: Xylene-Bridged
 Bis([4,5]-pineno-2,2'-bipyridine) Ligands (Chiragen[o-,m-,p-xyl]) with
 Ruthenium(II)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3931
_journal_page_last               3935
_journal_paper_doi               10.1021/ic951539e
_journal_volume                  35
_journal_year                    1996
_chemical_formula_sum            'C54 H54 F12 N6 O0.08 P2 Ru'
_chemical_formula_weight         1179.41
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           146
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   52.986(4)
_cell_length_b                   52.986(4)
_cell_length_c                   10.5450(10)
_cell_measurement_temperature    213(2)
_cell_volume                     25639(4)
_computing_molecular_graphics    'Platon    (Spek, 1990)'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measurement_device       'Stoe AED2'
_diffrn_measurement_method       omega/2Theta
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.5680
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_k_max       63
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10124
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    0.390
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_F_000             10848
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.695
_refine_diff_density_rms         0.089
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.780
_refine_ls_goodness_of_fit_obs   1.143
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     818
_refine_ls_number_reflns         10124
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.780
_refine_ls_restrained_S_obs      1.143
_refine_ls_R_factor_all          0.3166
_refine_ls_R_factor_obs          0.0870
_refine_ls_shift/esd_max         0.273
_refine_ls_shift/esd_mean        0.040
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1381
_refine_ls_wR_factor_obs         0.0899
_reflns_number_observed          2618
_reflns_number_total             10124
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic951539e.cif
_cod_data_source_block           ruox
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] 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^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        25638.9(37)
_cod_original_sg_symbol_H-M      'R 3'
_cod_database_code               4323851