A new family of mono- and dicarboxylic ruthenium complexes [Ru(DIP)2(L2)]2+ (DIP = 4,7-diphenyl-1,10-phenanthroline): synthesis, solution behavior, and X-ray molecular structure of trans-[Ru(DIP)2(MeOH)2][OTf]2.
Caspar, Regis; Cordier, Christine; Waern, Jenny B.; Guyard-Duhayon, Carine; Gruselle, Michel; Le Floch, Pascal; Amouri, Hani; Inorganic chemistry 45 (2006) 4071–4078; doi:10.1021/ic0601236

data_4350249
_publ_section_title
;
 A new family of mono- and dicarboxylic ruthenium complexes
 [Ru(DIP)2(L2)]2+ (DIP = 4,7-diphenyl-1,10-phenanthroline): synthesis,
 solution behavior, and X-ray molecular structure of
 trans-[Ru(DIP)2(MeOH)2][OTf]2.
;
_journal_issue                   10
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4071
_journal_page_last               4078
_journal_paper_doi               10.1021/ic0601236
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C50 H40 N4 O2 Ru, C F3 O3 S, C F3 O3 S'
_chemical_formula_sum            'C52 H40 F6 N4 O8 Ru S2'
_chemical_formula_weight         1128.10
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             05-12-09
_audit_creation_method           CRYSTALS_ver_12.24
_cell_angle_alpha                90
_cell_angle_beta                 104.294(12)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.063(3)
_cell_length_b                   11.381(3)
_cell_length_c                   17.4795(17)
_cell_measurement_reflns_used    100
_cell_measurement_temperature    100
_cell_measurement_theta_max      24
_cell_measurement_theta_min      3
_cell_volume                     2518.2(9)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'COLLECT (Nonius BV, 1997)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_molecular_graphics    'CAMERON (Watkin et al 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al 2003)'
_computing_structure_solution    'SIR92 (Altomare et al, 1994)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.120
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            33370
_diffrn_reflns_theta_full        25.876
_diffrn_reflns_theta_max         27.527
_diffrn_reflns_theta_min         2.156
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.475
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
DIFABS (Walker & Stuart, 1983)
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_description       block
_exptl_crystal_F_000             1148
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.54
_refine_diff_density_min         -1.20
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1011
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         3456
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1065
_refine_ls_R_factor_gt           0.0667
_refine_ls_shift/su_max          0.000095
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 1.05 0.704 0.680 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0936
_refine_ls_wR_factor_gt          0.0756
_refine_ls_wR_factor_ref         0.0756
_reflns_limit_h_max              16
_reflns_limit_h_min              -16
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                3456
_reflns_number_total             3456
_reflns_threshold_expression     I>3.00u(I)
_cod_data_source_file            ic0601236si20060120_085825.cif
_cod_data_source_block           CRYSTALS_cif
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        2518.1(9)
_cod_original_sg_symbol_H-M      'P 1 2/n 1 '
_cod_original_formula_sum        'C52 H40 F6 N4 O8 Ru1 S2'
_cod_database_code               4350249