Bis{1,2-bis[bis(3-methoxypropyl)phosphanyl]ethane-κ^2^<i>P</i>,<i>P</i>'}dichloridoosmium(II)
Szymczak, Nathaniel K.; Zakharov, Lev N.; Tyler, David R.; Acta Crystallographica Section E 67 (2011) m1808–; doi:10.1107/S1600536811048926

data_2232706
_publ_section_title
;
 Bis{1,2-bis[bis(3-methoxypropyl)phosphanyl]ethane-\k^2^<i>P</i>,<i>P</i>'}dichloridoosmium(II)
;
_journal_coeditor_code           HB6479
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1808
_journal_paper_doi               10.1107/S1600536811048926
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Os Cl2 (C18 H40 O4 P2)2]'
_chemical_formula_moiety         'C36 H80 Cl2 O8 Os P4'
_chemical_formula_sum            'C36 H80 Cl2 O8 Os P4'
_chemical_formula_weight         1025.98
_chemical_name_systematic
;
Bis{1,2-bis[bis(3-methoxypropyl)phosphanyl]ethane-\
\k^2^<i>P</i>,<i>P</i>'}dichloridoosmium(II)
;
_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
_audit_creation_method           SHELXLTL
_cell_angle_alpha                90.00
_cell_angle_beta                 107.779(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.667(3)
_cell_length_b                   10.321(2)
_cell_length_c                   18.754(4)
_cell_measurement_reflns_used    8415
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.66
_cell_measurement_theta_min      2.28
_cell_volume                     2334.7(9)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       'phi and omega 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  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0270
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25950
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    3.025
_exptl_absorpt_correction_T_max  0.8886
_exptl_absorpt_correction_T_min  0.6767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1060
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.865
_refine_diff_density_min         -0.509
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         5333
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0244
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0280P)^2^+0.9782P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0531
_refine_ls_wR_factor_ref         0.0579
_reflns_number_gt                4423
_reflns_number_total             5333
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6479.cif
_cod_data_source_block           I
_cod_original_cell_volume        2335.0(9)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2232706
_cod_database_fobs_code          2232706