Physical, photophysical and structural properties of ruthenium(ii) complexes containing a tetradentate bipyridine ligand
Kirgan, R. A.; Witek, P. A.; Moore, C.; Rillema, D. P.; Dalton Transactions  (2008) 3189–3198; doi:10.1039/b800531a

data_7003851
_publ_section_title
;
 Physical, photophysical and structural properties of ruthenium(ii)
 complexes containing a tetradentate bipyridine ligand
;
_journal_issue                   24
_journal_name_full               'Dalton Transactions'
_journal_page_first              3189
_journal_page_last               3198
_journal_paper_doi               10.1039/b800531a
_journal_year                    2008
_chemical_formula_sum            'C62 H50 F24 N12 P4 Ru2'
_chemical_formula_weight         1745.16
_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-97
_cell_angle_alpha                91.954(4)
_cell_angle_beta                 107.320(4)
_cell_angle_gamma                102.527(4)
_cell_formula_units_Z            4
_cell_length_a                   17.6413(11)
_cell_length_b                   18.0183(11)
_cell_length_c                   22.1426(12)
_cell_measurement_reflns_used    1213
_cell_measurement_temperature    150
_cell_measurement_theta_max      17.06
_cell_measurement_theta_min      2.87
_cell_volume                     6522.4(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.2088
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            25518
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    0.683
_exptl_absorpt_correction_T_max  .7455
_exptl_absorpt_correction_T_min  .6416
_exptl_absorpt_correction_type   sphere
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    1.777
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       Needle
_exptl_crystal_F_000             3480
_exptl_crystal_size_max          0.216
_exptl_crystal_size_mid          0.079
_exptl_crystal_size_min          0.072
_refine_diff_density_max         0.802
_refine_diff_density_min         -1.023
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1874
_refine_ls_number_reflns         25530
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1902
_refine_ls_R_factor_gt           0.0806
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+16.1418P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0939
_refine_ls_wR_factor_ref         0.1240
_reflns_number_gt                13265
_reflns_number_total             25530
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b800531a.txt
_cod_data_source_block           rk0025l
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'spherical' was replaced
with 'sphere' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7003851