Bis[1,2-bis(diphenylphosphino)ethane-<i>P</i>,<i>P</i>']chloroosmium(II) Hexafluorophosphate Dichloromethane Solvate
Lough, A. J.; Morris, R. H.; Schlaf, M.; Acta Crystallographica Section C 52 (1996) 2193–2196; doi:10.1107/S0108270196006208

data_2005359
_publ_section_title
;
 Bis[1,2-bis(diphenylphosphino)ethane-<i>P</i>,<i>P</i>']chloroosmium(II)
 Hexafluorophosphate Dichloromethane Solvate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2193
_journal_page_last               2196
_journal_paper_doi               10.1107/S0108270196006208
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Os Cl (C26 H24 P2)2] P F6, 1.5C H2 Cl2'
_chemical_formula_moiety         '[Os Cl (C26 H24 P2)2] P F6, 1.5C H2 Cl2'
_chemical_formula_sum            'C53.5 H51 Cl4 F6 Os P5'
_chemical_formula_weight         1294.79
_chemical_name_systematic
;
 Chlorobis[1,2-bis-(diphenylphosphino)ethane]osmium(II)
 Hexafluorophosphate Dichoromethane Solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 100.51(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.298(1)
_cell_length_b                   15.685(2)
_cell_length_c                   27.851(4)
_cell_measurement_reflns_used    38
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      15.09
_cell_measurement_theta_min      5.13
_cell_volume                     5282.2(11)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        'SHELXTL/PC (Sheldrick, 1994)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  SHELXTL/PC
_computing_structure_solution    SHELXTL/PC
_diffrn_ambient_temperature      150(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       \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  0.0291
_diffrn_reflns_av_sigmaI/netI    0.0509
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            10774
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.826
_exptl_absorpt_correction_T_max  0.8207
_exptl_absorpt_correction_T_min  0.6611
_exptl_absorpt_correction_type   'empirical (SHELXA90; Sheldrick, 1990)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'fragment cut from needle'
_exptl_crystal_F_000             2580
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.26
_refine_diff_density_max         .724
_refine_diff_density_min         -.824
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.042
_refine_ls_goodness_of_fit_obs   1.054
_refine_ls_hydrogen_treatment    'H atoms riding (C---H 0.96\%A)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     706
_refine_ls_number_reflns         10279
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.045
_refine_ls_restrained_S_obs      1.054
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_obs          0.0340
_refine_ls_shift/esd_max         -0.034
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0253P)^2^ + 9.8932P]
where P = (F~o~^2^ + 2Fc^2^)/3
;
_refine_ls_wR_factor_all         0.0797
_refine_ls_wR_factor_obs         0.0697
_reflns_number_observed          7904
_reflns_number_total             10284
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            fg1187.cif
_cod_data_source_block           fg1187
_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.

'_geom_bond_publ_flag' value 'Y' changed to 'y'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (19
times).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (64
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (54
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (72 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C53.50 H51 Cl4 F6 Os P5'
_cod_database_code               2005359