<i>cis</i>,<i>cis</i>,<i>cis</i>-Aquabis[bis(diphenylphosphino)methane-κ^2^<i>P</i>,<i>P</i>']chlororuthenium(II) hexafluorophosphate methanol 1.73-solvate
Anthony C. Willis; Gulliver T. Dalton; Joseph P. Morrall; Marie P. Cifuentes; Mark G. Humphrey; Acta Crystallographica Section E 60 (2004) m1122–m1123; doi:10.1107/S1600536804016253

data_2203990
_publ_section_title
;<i>cis</i>,<i>cis</i>,<i>cis</i>-Aquabis[bis(diphenylphosphino)methane-\k^2^<i>P</i>,<i>P</i>']chlororuthenium(II)
 hexafluorophosphate methanol 1.73-solvate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1122
_journal_page_last               m1123
_journal_paper_doi               10.1107/S1600536804016253
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac
'[Ru Cl (C25 H22 P2)2 (H2 O)] P F6, 1.73C H4 O'
_chemical_formula_moiety         'C50 H46 Cl O P4 Ru +, P F6 -, 1.73 C H4 O'
_chemical_formula_sum            'C51.73 H52.92 Cl F6 O2.73 P5 Ru'
_chemical_formula_weight         1123.67
_chemical_name_systematic
;
?
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 112.6186(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.4427(2)
_cell_length_b                   12.7593(2)
_cell_length_c                   21.0262(2)
_cell_measurement_reflns_used    50753
_cell_measurement_temperature    200
_cell_measurement_theta_max      27
_cell_measurement_theta_min      3
_cell_volume                     5062.53(11)
_computing_cell_refinement
;
 Denzo/Scalepack
;
_computing_data_collection
;
 COLLECT (Nonius, 1997)
;
_computing_data_reduction
;
 Denzo/Scalepack (Otwinowski & Minor, 1997)
;
_computing_molecular_graphics
;
ORTEPII (Johnson, 1976) in TEXSAN (MSC, 1992--1997)
;
_computing_publication_material
;
CRYSTALS
;
_computing_structure_refinement
;
CRYSTALS (Watkin et al., 2001)
;
_computing_structure_solution
;
 SIR92 (Altomare et al., 1994)
;
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.05
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            50753
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         4.09
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.584
_exptl_absorpt_correction_T_max  0.957
_exptl_absorpt_correction_T_min  0.883
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
[Coppens (1970); implemented in maXus (Mackay et al., 2000)]
;
_exptl_crystal_colour            ' green '
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_description       ' block '
_exptl_crystal_F_000             2300.6
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.69
_refine_diff_density_min         -1.37
_refine_ls_abs_structure_details 'Flack (1983), 5819 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.0508
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     637
_refine_ls_number_reflns         8523
_refine_ls_R_factor_gt           0.0323
_refine_ls_shift/su_max          0.019
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Chebychev polynomial with 5 parameters:
0.771, 0.341, 0.66, 0.079, 0.197
(Carruthers & Watkin, 1979)
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0356
_reflns_number_gt                8523
_reflns_number_total             11446
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            cf6366.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C c'
_cod_original_formula_sum        'C51.73 H52.92 Cl1 F6 O2.73 P5 Ru1'
_cod_database_code               2203990
_cod_database_fobs_code          2203990