Observation of 3MC Emission in a Mixed 1,10-Phenanthroline Complex of Ruthenium(II) Having a RuIIN6 Core at Room Temperature in Solution
Derek A. Tocher; Pankaj K. Pal; Dipankar Datta; Inorganic Chemistry 42 (2003) 7704–7706; doi:10.1021/ic034603y

data_4312592
_publ_section_title
;
 Observation of 3MC Emission in a Mixed 1,10-Phenanthroline Complex of
 Ruthenium(II) Having a RuIIN6 Core at Room Temperature in Solution
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7704
_journal_page_last               7706
_journal_paper_doi               10.1021/ic034603y
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C34 H34 F12 N6 O3 P2 Ru'
_chemical_formula_weight         965.68
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.241(2)
_cell_length_b                   39.105(8)
_cell_length_c                   17.690(4)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      9
_cell_volume                     8468(3)
_computing_cell_refinement       R3
_computing_data_collection       R3
_computing_data_reduction        XDISK
_computing_molecular_graphics    XP
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Nicolet R3mV'
_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    0.1009
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7465
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.53
_diffrn_standards_decay_%        '< 2%'
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.539
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_type   'PSI SCANS'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_description       block
_exptl_crystal_F_000             3888
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.54
_exptl_crystal_size_min          0.48
_refine_diff_density_max         0.881
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.940
_refine_ls_goodness_of_fit_obs   1.162
_refine_ls_hydrogen_treatment    'fixed on C atoms'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     556
_refine_ls_number_reflns         7457
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.990
_refine_ls_restrained_S_obs      1.162
_refine_ls_R_factor_all          0.1441
_refine_ls_R_factor_obs          0.0730
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1179P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2294
_refine_ls_wR_factor_obs         0.1827
_reflns_number_observed          3642
_reflns_number_total             7465
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic034603ysi20030602_075438.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1179P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1179P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        8467.9(29)
_cod_database_code               4312592