Broad HOMO‒LUMO gap tuning through the coordination of a single phosphine, aminophosphine or phosphite onto a Ru(tpy)(bpy)2+ core
Dixon, Isabelle M.; Lebon, Emilie; Loustau, Gilles; Sutra, Pierre; Vendier, Laure; Igau, Alain; Juris, Alberto; Dalton Transactions  (2008) 5627–5635; doi:10.1039/b806325g

data_7004361
_publ_section_title
;
 Broad HOMO--LUMO gap tuning through the coordination of a single
 phosphine, aminophosphine or phosphite onto a Ru(tpy)(bpy)2+ core
;
_journal_issue                   41
_journal_name_full               'Dalton Transactions'
_journal_page_first              5627
_journal_page_last               5635
_journal_paper_doi               10.1039/b806325g
_journal_year                    2008
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C41 H37 N6 P Ru, 2(F6 P)'
_chemical_formula_sum            'C41 H37 F12 N6 P3 Ru'
_chemical_formula_weight         1035.75
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             07-05-10
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                90
_cell_angle_beta                 91.932(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.7785(16)
_cell_length_b                   19.299(2)
_cell_length_c                   14.1272(12)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    180
_cell_measurement_theta_max      26
_cell_measurement_theta_min      2
_cell_volume                     4844.4(8)
_computing_cell_refinement       'IPDS (Stoe & Cie, 1996)'
_computing_data_collection       'IPDS (Stoe & Cie, 1996)'
_computing_data_reduction        'XRED (Stoe & Cie 1996)'
_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      180
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       '\f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.101
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            47479
_diffrn_reflns_theta_full        25.498
_diffrn_reflns_theta_max         26.018
_diffrn_reflns_theta_min         2.097
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.504
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'red orange'
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2088
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.67
_refine_diff_density_min         -0.90
_refine_ls_goodness_of_fit_ref   1.1155
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         3531
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1295
_refine_ls_R_factor_gt           0.0600
_refine_ls_shift/su_max          0.000972
_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:
92.6 -102. 62.9
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0697
_refine_ls_wR_factor_gt          0.0694
_refine_ls_wR_factor_ref         0.0694
_reflns_limit_h_max              21
_reflns_limit_h_min              -21
_reflns_limit_k_max              23
_reflns_limit_k_min              0
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                3531
_reflns_number_total             9479
_reflns_threshold_expression     I>3.0\s(I)
_cod_data_source_file            b806325g.txt
_cod_data_source_block           ([Ru]2)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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        4844.5(8)
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_original_formula_sum        'C41 H37 F12 N6 P3 Ru1'
_cod_database_code               7004361