Bis(μ-diphenylphosphido)bis{<i>trans</i>-tricarbonylbis[1-(4-ethoxybutoxy)pentylidene]rhenium}
Flörke, Ulrich; Petters, Dina; Acta Crystallographica Section E 57 (2001) m237–m238; doi:10.1107/S1600536801007826

data_2200278
_publ_section_title
Bis(\m-diphenylphosphido)bis{<i>trans</i>-tricarbonylbis[1-(4-ethoxybutoxy)pentylidene]rhenium}
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m237
_journal_page_last               m238
_journal_paper_doi               10.1107/S1600536801007826
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Re2 (C11 H22 O2)2 (C12 H10 P)2 (C O)6]'
_chemical_formula_moiety         'C52 H64 O10 P2 Re2'
_chemical_formula_sum            'C52 H64 O10 P2 Re2'
_chemical_formula_weight         1283.37
_chemical_name_systematic
;
Bis(\m-diphenylphosphido)bis{trans-tricarbonylbis[1-(4-
ethoxybutoxy)pentylidene]rhenium}
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                69.86(2)
_cell_angle_beta                 86.58(2)
_cell_angle_gamma                66.39(2)
_cell_formula_units_Z            1
_cell_length_a                   10.294(6)
_cell_length_b                   12.102(5)
_cell_length_c                   12.230(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      8
_cell_volume                     1305.3(12)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Bruker, 1996)'
_computing_data_reduction        'SHELXTL (Bruker, 1998)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .932
_diffrn_measured_fraction_theta_max .932
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0258
_diffrn_reflns_av_sigmaI/netI    .0246
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5891
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2.55
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 400
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    4.749
_exptl_absorpt_correction_T_max  .409
_exptl_absorpt_correction_T_min  .150
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             636
_exptl_crystal_size_max          .49
_exptl_crystal_size_mid          .41
_exptl_crystal_size_min          .20
_refine_diff_density_max         1.001
_refine_diff_density_min         -.869
_refine_ls_extinction_coef       .0081(4)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         5615
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          .0367
_refine_ls_R_factor_gt           .0281
_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^)+(0.0371P)^2^+0.5044P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0656
_reflns_number_gt                4907
_reflns_number_total             5615
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6046.cif
_cod_data_source_block           I
_cod_original_cell_volume        1305.3(11)
_cod_database_code               2200278
_cod_database_fobs_code          2200278