Synthesis, characterization and structural investigation of new rhenium-oxo complexes containing bidentate phosphine ligands: an exploration of chirality and conformation in chelate rings of small and large bite angle ligands
Parr, Maria L.; Perez-Acosta, Carmen; Faller, J. W.; New Journal of Chemistry 29 (2005) 613–; doi:10.1039/b412818d

data_7052435
_publ_section_title
;
 Synthesis, characterization and structural investigation of new
 rhenium-oxo complexes containing bidentate phosphine ligands: an
 exploration of chirality and conformation in chelate rings of small
 and large bite angle ligands
;
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              613
_journal_paper_doi               10.1039/b412818d
_journal_volume                  29
_journal_year                    2005
_chemical_formula_moiety         'C36 H28 Cl3 O2 P2 Re, 2(C H2 Cl2)'
_chemical_formula_sum            'C38 H32 Cl7 O2 P2 Re'
_chemical_formula_weight         1017.00
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2004-08-16
_audit_creation_method           'by teXsan for Windows v1.06'
_audit_update_record
;
?
;
_cell_angle_alpha                71.8177(10)
_cell_angle_beta                 74.7252(10)
_cell_angle_gamma                69.7270(10)
_cell_formula_units_Z            2
_cell_length_a                   9.7531(2)
_cell_length_b                   13.2526(3)
_cell_length_c                   17.0097(5)
_cell_measurement_reflns_used    6708
_cell_measurement_temperature    173.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.0
_cell_volume                     1929.41(8)
_computing_cell_refinement       Denzo-SMN
_computing_data_collection       'Nonius Collect'
_computing_data_reduction        Denzo-SMN
_computing_publication_material  'teXsan for Windows v. 1.06 (MSC 1999)'
_computing_structure_refinement  'teXsan for Windows v. 1.06 (MSC 1999)'
_computing_structure_solution
;
DIRDIF92 PATTY (Beurskens, 1992)
;
_diffrn_ambient_temperature      173.2
_diffrn_measurement_device       'Nonius Kappa CCD'
_diffrn_measurement_method       \w
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.04890
_diffrn_reflns_av_sigmaI/netI    0.113
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14760
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.33
_diffrn_reflns_theta_min         1.28
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.752
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.750
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1000.00
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.25
_refine_diff_density_min         -0.79
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.522
_refine_ls_goodness_of_fit_ref   0.880
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     451
_refine_ls_number_reflns         5665
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0340
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00002|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0700
_refine_ls_wR_factor_ref         0.0320
_reflns_number_gt                5665
_reflns_number_total             8598
_reflns_threshold_expression     I>3.00\s(I)
_cod_data_source_file            b412818d.txt
_cod_data_source_block           2402Re(O)Cl3(DPEPHOS)-100
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C38 H32 Cl7 O2 P2 Re '
_cod_database_code               7052435