(Acetonitrile)(4'-phenyl-2,2':6',2''-terpyridine)bis(tri-<i>n</i>-butylphosphine)ruthenium(II) bis(hexafluorophosphate) dichloromethane solvate
Kan, Jian; Zhang, Li-Yi; Gao, Li-Bin; Shi, Lin-Xi; Chen, Zhong-Ning; Acta Crystallographica Section E 62 (2006) m2255–m2256; doi:10.1107/S1600536806031989

data_2210421
_publ_section_title
;(Acetonitrile)(4'-phenyl-2,2':6',2''-terpyridine)bis(tri-<i>n</i>-butylphosphine)ruthenium(II)
 bis(hexafluorophosphate) dichloromethane solvate
;
_journal_coeditor_code           WW2042
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2255
_journal_page_last               m2256
_journal_paper_doi               10.1107/S1600536806031989
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'[Ru (C2 H3 N) (C21 H15 N3) (C12 H27 P)2] (P F6)2, C H2 Cl2'
_chemical_formula_moiety         'C47 H72 N4 P2 Ru 2+, 2F6 P -, C H2 Cl2'
_chemical_formula_sum            'C48 H74 Cl2 F12 N4 P4 Ru'
_chemical_formula_weight         1230.96
_chemical_name_systematic
;
(Acetonitrile)(4'-phenyl-2,2':6',2''-terpyridine)bis(tri-<i>n</i>-butyl-
phosphine)ruthenium(II) bis(hexafluorophosphate) dichloromethane solvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.120(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.9433(13)
_cell_length_b                   20.9992(13)
_cell_length_c                   15.4852(10)
_cell_measurement_reflns_used    6998
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.0957
_cell_volume                     6135.3(7)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2000)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'SHELXTL  (Sheldrick, 1999)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Mercury CCD'
_diffrn_measurement_method       '\f? \w?'
_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  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0251
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19100
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.10
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.517
_exptl_absorpt_correction_T_max  0.9037
_exptl_absorpt_correction_T_min  0.7136
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku/MSC, 2000)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2544
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.793
_refine_diff_density_min         -0.708
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         5404
_refine_ls_number_restraints     467
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0499
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0866P)^2^+6.6163P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1411
_refine_ls_wR_factor_ref         0.1462
_reflns_number_gt                4961
_reflns_number_total             5404
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ww2042.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2210421
_cod_database_fobs_code          2210421