[1,10]-Phenanthrolin-2-yl Ketones and Their Coordination Chemistry
Thomas Bark; Randolph P. Thummel; Inorganic Chemistry 44 (2005) 8733–8739; doi:10.1021/ic050996k

data_4310075
_publ_section_title
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[1,10]-Phenanthrolin-2-yl Ketones and Their Coordination Chemistry
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8733
_journal_page_last               8739
_journal_paper_doi               10.1021/ic050996k
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C37 H28 N6 O Ru 2+, 2 P F6 -, C3 H6 O'
_chemical_formula_sum            'C40 H34 F12 N6 O2 P2 Ru'
_chemical_formula_weight         1021.74
_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                82.873(2)
_cell_angle_beta                 86.533(2)
_cell_angle_gamma                85.432(2)
_cell_formula_units_Z            2
_cell_length_a                   9.3774(10)
_cell_length_b                   10.4788(11)
_cell_length_c                   20.8407(22)
_cell_measurement_reflns_used    3056
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      23.53
_cell_measurement_theta_min      1.96
_cell_volume                     2023.0(4)
_computing_cell_refinement       'Bruker SAINT software (Bruker, 1999)'
_computing_data_collection       'Siemens SMART software (Siemens, 1996)'
_computing_data_reduction        'Bruker SAINT software (Bruker, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 1K
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       CCD
_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  0.0517
_diffrn_reflns_av_sigmaI/netI    0.0813
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9408
_diffrn_reflns_theta_full        23.53
_diffrn_reflns_theta_max         23.53
_diffrn_reflns_theta_min         1.96
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    0.568
_exptl_absorpt_correction_T_max  0.9401
_exptl_absorpt_correction_T_min  0.6383
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Flat needle'
_exptl_crystal_F_000             1028
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.965
_refine_diff_density_min         -1.302
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     504
_refine_ls_number_reflns         5966
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.1143
_refine_ls_R_factor_gt           0.0576
_refine_ls_shift/su_max          0.199
_refine_ls_shift/su_mean         0.020
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0686P)^2^+11.7988P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1357
_refine_ls_wR_factor_ref         0.1768
_reflns_number_gt                3453
_reflns_number_total             5966
_reflns_threshold_expression     >4sigma(I)
_cod_data_source_file            ic050996ksi20050617_033238.cif
_cod_data_source_block           k902
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' 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_formula_sum        'C40 H34 N6 O2 F12 P2 Ru'
_cod_database_code               4310075