Substitution-controlled ultrafast excited-state processes in Ru-dppz-derivatives.
Kuhnt, Christian; Karnahl, Michael; Tschierlei, Stefanie; Griebenow, Kristin; Schmitt, Michael; Schäfer, Bernhard; Krieck, Sven; Görls, Helmar; Rau, Sven; Dietzek, Benjamin; Popp, Jürgen; Physical chemistry chemical physics : PCCP 12 (2010) 1357–1368; doi:10.1039/b915770k

data_7211859
_publ_section_title
;
 Substitution-controlled ultrafast excited-state processes in
 Ru-dppz-derivatives.
;
_journal_issue                   6
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              1357
_journal_page_last               1368
_journal_paper_doi               10.1039/b915770k
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety
'4(C54 H58 N8 Ru), C6 H13 N O, 8(F6 P), 4(C2 H3 N)'
_chemical_formula_sum            'C57.5 H64.25 F12 N9.25 O0.25 P2 Ru'
_chemical_formula_weight         1279.94
_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                99.9690(10)
_cell_angle_beta                 102.8750(10)
_cell_angle_gamma                112.5050(10)
_cell_formula_units_Z            4
_cell_length_a                   16.6339(2)
_cell_length_b                   17.8896(4)
_cell_length_c                   23.0113(5)
_cell_measurement_reflns_used    41167
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      4.13
_cell_volume                     5907.8(2)
_computing_cell_refinement       DENZO
_computing_data_collection       COLLECT
_computing_data_reduction        DENZO
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_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  0.0549
_diffrn_reflns_av_sigmaI/netI    0.1016
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            41167
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         4.13
_exptl_absorpt_coefficient_mu    0.404
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2632
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.269
_refine_diff_density_min         -0.752
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1455
_refine_ls_number_reflns         26567
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1382
_refine_ls_R_factor_gt           0.0770
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0782P)^2^+20.8203P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1741
_refine_ls_wR_factor_ref         0.2103
_reflns_number_gt                16487
_reflns_number_total             26567
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b915770k.txt
_cod_data_source_block           FO2872
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'NONE' changed to 'none'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        5907.7(2)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C57.50 H64.25 F12 N9.25 O0.25 P2 Ru'
_cod_database_code               7211859