Radical non-radical states of the [Ru(PIQ)] core in complexes (PIQ = 9,10-phenanthreneiminoquinone).
Bera, Sachinath; Maity, Suvendu; Weyhermüller, Thomas; Ghosh, Prasanta; Dalton transactions (Cambridge, England : 2003) 45 (2016) 8236–8247; doi:10.1039/c6dt00091f

data_7038949
_publ_section_title
;
 Radical non-radical states of the [Ru(PIQ)] core in complexes (PIQ =
 9,10-phenanthreneiminoquinone).
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8236
_journal_page_last               8247
_journal_paper_doi               10.1039/c6dt00091f
_journal_volume                  45
_journal_year                    2016
_chemical_compound_source        'dichloromethane, hexane'
_chemical_formula_moiety         'C51 H39 Cl N O2 P2 Ru, I3, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C51.5 H40 Cl2 I3 N O2 P2 Ru'
_chemical_formula_weight         1319.45
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_block_code                FNG-PG-510-08
_audit_creation_date             2013-08-14
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-03-16 deposited with the CCDC.
2016-04-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.172(8)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.047(3)
_cell_length_b                   10.5945(12)
_cell_length_c                   41.837(5)
_cell_measurement_reflns_used    9915
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      55.1843
_cell_measurement_theta_min      4.0878
_cell_volume                     9587(2)
_computing_cell_refinement       'SAINT software (Bruker AXS, 2004)'
_computing_data_collection       'PROTEUM2 (Bruker AXS, 2008)'
_computing_data_reduction        'SAINT software (Bruker AXS, 2004)'
_computing_molecular_graphics
'XP 5.03, ShelXTL Program Suite (Siemens 1994)'
_computing_publication_material  'CIFTAB, (Sheldrick 2013'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 66.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker AXS X8 Proteum'
_diffrn_measurement_method       'CCD \f- and \w-scans'
_diffrn_radiation_monochromator  'focusing multilayer optic'
_diffrn_radiation_source         '0.2 x 2mm^2^ focus rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1446
_diffrn_reflns_av_unetI/netI     0.0517
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            92900
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        65.000
_diffrn_reflns_theta_max         64.997
_diffrn_reflns_theta_min         2.153
_exptl_absorpt_coefficient_mu    19.800
_exptl_absorpt_correction_T_max  0.15615
_exptl_absorpt_correction_T_min  0.01748
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2008)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.828
_exptl_crystal_description       prism
_exptl_crystal_F_000             5112
_exptl_crystal_size_max          0.355
_exptl_crystal_size_mid          0.321
_exptl_crystal_size_min          0.272
_refine_diff_density_max         1.905
_refine_diff_density_min         -1.409
_refine_diff_density_rms         0.184
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         8172
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0521
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0729P)^2^+72.8343P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1329
_refine_ls_wR_factor_ref         0.1357
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7517
_reflns_number_total             8172
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt00091f2.cif
_cod_data_source_block           1_I3_1_2CH2Cl2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7038948--7038953.cif.
;
_cod_original_formula_sum        'C51.50 H40 Cl2 I3 N O2 P2 Ru'
_cod_database_code               7038949
_shelx_estimated_absorpt_t_min   0.054
_shelx_estimated_absorpt_t_max   0.075
_shelxl_version_number           2013-2
_shelx_res_checksum              19016