[1,3-Bis(diphenylphosphino)propane]trichlorooxorhenium(V)
Suescun, Leopoldo; Mombrú, Alvaro W.; Mariezcurrena, Raúl A.; Pardo, Helena; Russi, Silvia; Kremer, Carlos; Rivero, Mario; Kremer, Eduardo; Acta Crystallographica Section C 56 (2000) 930–931; doi:10.1107/S0108270100006983

data_2011240
_publ_section_title
;
 [1,3-Bis(diphenylphosphino)propane]trichlorooxorhenium(V)
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              930
_journal_page_last               931
_journal_paper_doi               10.1107/S0108270100006983
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[ReCl3 O (C27 H26 P2 )]'
_chemical_formula_moiety         'C27 H26 Cl3 O P2 Re'
_chemical_formula_sum            'C27 H26 Cl3 O P2 Re'
_chemical_formula_weight         720.97
_chemical_name_systematic
;
1,3-bis(diphenylphosphino)propanetrichlorooxorhenium(V)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.748(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.5579(19)
_cell_length_b                   10.9208(13)
_cell_length_c                   16.5426(19)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.81
_cell_measurement_theta_min      18.41
_cell_volume                     2716.6(6)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1993)
;
_computing_data_reduction        'MSC/AFC Diffractometer Control Software'
_computing_molecular_graphics    'ZORTEP (Zsolnai, 1995)'
_computing_publication_material
'PLATON98 (Spek, 1990) and CSD (Allen and Kennard, 1993)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      303(2)
_diffrn_measured_fraction_theta_full .998
_diffrn_measured_fraction_theta_max .998
_diffrn_measurement_device_type  'Rigaku AFC-7S'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .0227
_diffrn_reflns_av_sigmaI/netI    .0448
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            7599
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.30
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.905
_exptl_absorpt_correction_T_max  .7915
_exptl_absorpt_correction_T_min  .2786
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1993)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.763
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          .35
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .05
_refine_diff_density_max         1.355
_refine_diff_density_min         -1.170
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         6247
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          .0396
_refine_ls_R_factor_gt           .0261
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0264P)^2^+0.5301P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0717
_reflns_number_gt                5069
_reflns_number_total             6247
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            os1104.cif
_cod_data_source_block           I
_cod_original_cell_volume        2716.6(5)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2011240