Bis[1,2-bis(diphenylphosphino)ethane-κ^2^<i>P</i>,<i>P</i>']difluoridoruthenium(II) trichloromethane disolvate
Harding, Duncan A. J.; Hope, Eric G.; Solan, Gregory A.; Fawcett, John; Acta Crystallographica Section C 63 (2007) m383–m384; doi:10.1107/S0108270107030466

data_2016074
_publ_section_title
;Bis[1,2-bis(diphenylphosphino)ethane-\k^2^<i>P</i>,<i>P</i>']difluoridoruthenium(II)
 trichloromethane disolvate
;
_journal_coeditor_code           AV3094
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m383
_journal_page_last               m384
_journal_paper_doi               10.1107/S0108270107030466
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ru F2 (C26 H24 P2)2], 2C H Cl3'
_chemical_formula_moiety         'C52 H48 F2 P4 Ru, 2(C H Cl3)'
_chemical_formula_sum            'C54 H50 Cl6 F2 P4 Ru'
_chemical_formula_weight         1174.59
_chemical_name_systematic
;
Bis[1,2-bis(diphenylphosphino)ethane-\k^2^P,P']difluoridoruthenium(II)
trichloromethane disolvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 94.8850(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.3274(8)
_cell_length_b                   17.8090(12)
_cell_length_c                   12.9556(9)
_cell_measurement_reflns_used    7764
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.41
_cell_measurement_theta_min      2.29
_cell_volume                     2604.0(3)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
;
SHELXL97, PLATON (Spek, 2003), WinGX (Farrugia, 1999) and
enCIFer
(Allen <i>et al.</i>, 2004)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22716
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         28.63
_diffrn_reflns_theta_min         1.95
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.776
_exptl_absorpt_correction_T_max  0.918
_exptl_absorpt_correction_T_min  0.873
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1196
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.856
_refine_diff_density_min         -1.600
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         6177
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0519
_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^)+(0.0799P)^2^+3.0645P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1387
_refine_ls_wR_factor_ref         0.1449
_reflns_number_gt                5249
_reflns_number_total             6177
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            av3094.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'constrained' was replaced with
the value 'constr' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2016074
_cod_database_fobs_code          2016074