<i>cis</i>,<i>cis</i>,<i>cis</i>-(Acetato-<i>O</i>,<i>O</i>')bis[1,2-bis(diphenylphosphino)ethane-<i>P</i>,<i>P</i>']ruthenium(II) hexafluorophosphate dimethanol solvate
Lucas, Nigel T.; Powell, Clem E.; Humphrey, Mark G.; Acta Crystallographica Section C 56 (2000) e392–e393; doi:10.1107/S0108270100011082

data_2011353
_publ_section_title
;<i>cis</i>,<i>cis</i>,<i>cis</i>-(Acetato-<i>O</i>,<i>O</i>')bis[1,2-bis(diphenylphosphino)ethane-<i>P</i>,<i>P</i>']ruthenium(II)
 hexafluorophosphate dimethanol solvate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e392
_journal_page_last               e393
_journal_paper_doi               10.1107/S0108270100011082
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac
'[Ru (C2 H3 O2) (C26 H24 P2)2] P1 F6, 2C1 H4 O'
_chemical_formula_moiety         'C54 H51 O2 P4 Ru+, P F6-, 2(C H4 O)'
_chemical_formula_sum            'C56 H59 F6 O4 P5 Ru'
_chemical_formula_weight         1166.01
_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'
_cell_angle_alpha                90
_cell_angle_beta                 98.6340(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.4832(2)
_cell_length_b                   19.6340(2)
_cell_length_c                   20.3112(3)
_cell_measurement_reflns_used    41382
_cell_measurement_temperature    273.2
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_cell_volume                     5316.03(12)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        DENZO-SMN
_computing_publication_material  TEXSAN
_computing_structure_refinement
'TEXSAN (Molecular Structures Corporation, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      200.0
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .7107
_diffrn_reflns_av_R_equivalents  .068
_diffrn_reflns_av_sigmaI/netI    .120
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            53848
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    .512
_exptl_absorpt_correction_T_max  .926
_exptl_absorpt_correction_T_min  .847
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'[SORTAV (Blessing, 1995) implemented in maXus (Mackay et al., 1999)]'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2400
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .15
_refine_diff_density_max         .49
_refine_diff_density_min         -.66
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   .939
_refine_ls_goodness_of_fit_ref   .949
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     328
_refine_ls_number_reflns         4464
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          .059
_refine_ls_R_factor_gt           .035
_refine_ls_shift/su_max          .0217
_refine_ls_shift/su_mean         .2340
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00040|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .046
_refine_ls_wR_factor_ref         .039
_reflns_number_gt                4464
_reflns_number_total             6127
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0364.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        5316.00(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C56 H59 F6 O4 P5 Ru '
_cod_database_code               2011353
_cod_database_fobs_code          2011353