Structure, spectroscopic and electrochemical properties of novel binuclear ruthenium(II) copper(I) complexes with polypyridyl bridging ligands †
Scott, Sonya M.; Gordon, Keith C.; Burrell, Anthony K.; Journal of the Chemical Society, Dalton Transactions  (1999) 2669–; doi:10.1039/a902934f

data_7027455
_publ_section_title
;
 Structure, spectroscopic and electrochemical properties of novel
 binuclear ruthenium(II) copper(I) complexes with polypyridyl bridging
 ligands&#x200A;&#x2020;
;
_journal_issue                   16
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2669
_journal_paper_doi               10.1039/a902934f
_journal_year                    1999
_chemical_formula_sum            'C77 H64 B3 Cl2 Cu F12 N8 O P2 Ru'
_chemical_formula_weight         1675.24
_chemical_name_common            6.(BF4)37H2O7CH2Cl2
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                102.48(4)
_cell_angle_beta                 90.68(3)
_cell_angle_gamma                112.34(3)
_cell_formula_units_Z            2
_cell_length_a                   11.676(6)
_cell_length_b                   12.804(5)
_cell_length_c                   27.340(12)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      9
_cell_volume                     3671(3)
_computing_cell_refinement       'NONIUS CAD4/PC'
_computing_data_collection       'NONIUS CAD4/PC'
_computing_data_reduction        'XCAD-4B (Harms, 1994)'
_computing_molecular_graphics    'XPMA (Zsolnai, 1994)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'ENRAF-NONIUS CAD-4 '
_diffrn_measurement_method       '\w scans'
_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  0.0222
_diffrn_reflns_av_sigmaI/netI    0.0371
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            7224
_diffrn_reflns_theta_max         20.00
_diffrn_reflns_theta_min         1.53
_diffrn_standards_decay_%        <2%
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.695
_exptl_absorpt_correction_T_max  0.8510
_exptl_absorpt_correction_T_min  0.8401
_exptl_absorpt_correction_type   'empirical via \y scans'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1700
_exptl_crystal_size_max          .26
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .24
_refine_diff_density_max         0.901
_refine_diff_density_min         -0.785
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.029
_refine_ls_goodness_of_fit_obs   1.076
_refine_ls_matrix_type           full
_refine_ls_number_parameters     991
_refine_ls_number_reflns         6766
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_restrained_S_obs      1.076
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_obs          0.0482
_refine_ls_shift/esd_max         -0.123
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0866P)^2^+10.2018P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1387
_refine_ls_wR_factor_obs         0.1265
_reflns_number_observed          5372
_reflns_number_total             6767
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            902934fsup1.cif
_cod_data_source_block           k13
_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 'calc
w=1/[\s^2^(Fo^2^)+(0.0866P)^2^+10.2018P] 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^)+(0.0866P)^2^+10.2018P] 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        3671.2(29)
_cod_original_sg_symbol_H-M      'p - 1'
_cod_database_code               7027455