<i>cis</i>-(2,2'-Bipyridyl-κ^2^<i>N</i>,<i>N</i>')carbonyl(η^3^-1-methylene-2,2':6',2''-terpyridyl-κ^3^<i>C</i>^1^,<i>N</i>,<i>N</i>')ruthenium(II) bis(hexafluorophosphate) acetone disolvate
Gibson, Dorothy H.; Mashuta, Mark S.; Andino, Jose G.; Acta Crystallographica Section E 61 (2005) m341–m343; doi:10.1107/S160053680500142X

data_2204989
_publ_section_title
;<i>cis</i>-(2,2'-Bipyridyl-\k^2^<i>N</i>,<i>N</i>')carbonyl(\h^3^-1-methylene-2,2':6',2''-terpyridyl-\k^3^<i>C</i>^1^,<i>N</i>,<i>N</i>')ruthenium(II)
 bis(hexafluorophosphate) acetone disolvate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m341
_journal_page_last               m343
_journal_paper_doi               10.1107/S160053680500142X
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac
'[Ru (C10 H8 N2) (C16 H13 N3) (C O)] (PF 6)2, 2C3 H6 O'
_chemical_formula_moiety         'C27 H21 N5 O Ru 2+, 2F6 P -, 2C3 H6 O'
_chemical_formula_sum            'C33 H33 F12 N5 O3 P2 Ru'
_chemical_formula_weight         938.65
_chemical_name_common            '[(CH~2~trpy)(bipy)CORu] 2PF~6~ acetone'
_chemical_name_systematic
;
cis-(2,2'-Bipyridyl-\k^2^N,N')carbonyl(\h^3^-1-methylene-2,2':6',2''-
terpyridyl-\k^3^C^1^,N,N')-ruthenium(II) bis(hexafluorophosphate) acetone
disolvate
;
_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                68.211(2)
_cell_angle_beta                 72.262(2)
_cell_angle_gamma                67.135(2)
_cell_formula_units_Z            2
_cell_length_a                   12.0293(15)
_cell_length_b                   13.1788(17)
_cell_length_c                   13.8881(18)
_cell_measurement_reflns_used    6669
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      25.07
_cell_measurement_theta_min      2.23
_cell_volume                     1850.4(4)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL  (Bruker, 2001)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS90 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.013
_diffrn_reflns_av_sigmaI/netI    0.020
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13720
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        <0.1
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.613
_exptl_absorpt_correction_T_max  0.909
_exptl_absorpt_correction_T_min  0.852
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, (1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.021
_refine_diff_density_min         -0.903
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     572
_refine_ls_number_reflns         6536
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_all          0.035
_refine_ls_R_factor_gt           0.034
_refine_ls_shift/su_max          0.01
_refine_ls_shift/su_mean         0.00
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.042P)^2^+2.9426P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.088
_refine_ls_wR_factor_ref         0.089
_reflns_number_gt                6284
_reflns_number_total             6536
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ac6152.cif
_cod_data_source_block           I
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2204989
_cod_database_fobs_code          2204989