Bis[(1<i>S</i>*,2<i>S</i>*)-<i>trans</i>-1,2-bis(diphenylphosphinoxy)cyclohexane]chloridoruthenium(II) trifluoromethanesulfonate dichloromethane disolvate
Clark, George R.; Lensink, Cornelis; Slade, Angela T.; Wright, L. James; Acta Crystallographica Section E 65 (2009) m804–m805; doi:10.1107/S1600536809023034

data_2222401
_publ_section_title
;Bis[(1<i>S</i>*,2<i>S</i>*)-<i>trans</i>-1,2-bis(diphenylphosphinoxy)cyclohexane]chloridoruthenium(II)
 trifluoromethanesulfonate dichloromethane disolvate
;
_journal_coeditor_code           LH2843
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m804
_journal_page_last               m805
_journal_paper_doi               10.1107/S1600536809023034
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'[Ru Cl (C30 H30 O2 P2)2]C F3 S O3 ,2C H2 Cl2'
_chemical_formula_moiety
'C60 H60 Cl O4 P4 Ru +, C F3 O3 S -, 2(C H2 Cl2)'
_chemical_formula_sum            'C63 H64 Cl5 F3 O7 P4 Ru S'
_chemical_formula_weight         1424.40
_chemical_name_systematic
;
Bis[(1<i>S</i>*,2<i>S</i>*)-<i>trans</i>-1,2-
bis(diphenylphosphinoxy)cyclohexane]chloridoruthenium(II)
trifluoromethanesulfonate dichloromethane disolvate
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.7887(5)
_cell_length_b                   22.9766(6)
_cell_length_c                   32.6782(9)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    85(2)
_cell_measurement_theta_max      25.77
_cell_measurement_theta_min      1.63
_cell_volume                     12605.5(6)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Ortep-III (Burnett & Johnson, 1996)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      85(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       'Area detector \w scans'
_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  0.0492
_diffrn_reflns_av_sigmaI/netI    0.0634
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            70582
_diffrn_reflns_theta_full        25.77
_diffrn_reflns_theta_max         25.77
_diffrn_reflns_theta_min         1.63
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.657
_exptl_absorpt_correction_T_max  0.930163
_exptl_absorpt_correction_T_min  0.807669
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Sheldrick, 1996'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             5840
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.099
_refine_diff_density_min         -1.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     757
_refine_ls_number_reflns         12041
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.1005
_refine_ls_R_factor_gt           0.0586
_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^)+(0.0418P)^2^+54.6685P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1158
_refine_ls_wR_factor_ref         0.1356
_reflns_number_gt                8363
_reflns_number_total             12041
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2843.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 'Orthorhombic' changed to
'orthorhombic' 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_Hall     -p_2ac_2ab
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               2222401
_cod_database_fobs_code          2222401