Synthesis, Characterization, and Photochemical and Computational Investigations of Ru(II) Heterocyclic Complexes Containing 2,6-dimethylphenylisocyanide (CNx) Ligand
John M. Villegas; Stanislav R. Stoyanov; Wei Huang; Loranelle L. Lockyear; Joseph H. Reibenspies; D. Paul Rillema; Inorganic Chemistry 43 (2004) 6383–6396; doi:10.1021/ic049099r

data_4311646
_publ_section_title
;
 Synthesis, Characterization, and Photochemical and Computational
 Investigations of Ru(II) Heterocyclic Complexes Containing
 2,6-dimethylphenylisocyanide (CNx) Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6383
_journal_page_last               6396
_journal_paper_doi               10.1021/ic049099r
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C38 H34 F12 N6 P2 Ru'
_chemical_formula_weight         965.72
_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-97
_cell_angle_alpha                89.974(3)
_cell_angle_beta                 109.997(2)
_cell_angle_gamma                89.691(3)
_cell_formula_units_Z            4
_cell_length_a                   22.747(4)
_cell_length_b                   8.9247(15)
_cell_length_c                   20.813(3)
_cell_measurement_reflns_used    2322
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      26.50
_cell_measurement_theta_min      2.29
_cell_volume                     3970.4(11)
_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      110(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0707
_diffrn_reflns_av_sigmaI/netI    0.0982
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            32648
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.15
_exptl_absorpt_coefficient_mu    0.570
_exptl_absorpt_correction_T_max  0.9452
_exptl_absorpt_correction_T_min  0.8946
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1944
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.773
_refine_diff_density_min         -0.639
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.176
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1064
_refine_ls_number_reflns         13835
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.176
_refine_ls_R_factor_all          0.0995
_refine_ls_R_factor_gt           0.0675
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1448
_refine_ls_wR_factor_ref         0.1565
_reflns_number_gt                9418
_reflns_number_total             13835
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049099rsi20040708_023522.cif
_cod_data_source_block           pr01a
_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 
;
_cod_original_cell_volume        3970.5(11)
_cod_database_code               4311646