New Synthetic Routes to Biscarbonylbipyridinerhenium(I) Complexes cis,trans-[Re(X2bpy)(CO)2(PR3)(Y)]n+ (X2bpy = 4,4'-X2-2,2'-bipyridine) via Photochemical Ligand Substitution Reactions, and Their Photophysical and Electrochemical Properties
Kazuhide Koike; Junji Tanabe; Shigeki Toyama; Hideaki Tsubaki; Kazuhiko Sakamoto; Jeremy R. Westwell; Frank P. A. Johnson; Hisao Hori; Hideki Saitoh; Osamu Ishitani; Inorganic Chemistry 39 (2000) 2777–2783; doi:10.1021/ic991190l

data_4321092
_publ_section_title
;
 New Synthetic Routes to Biscarbonylbipyridinerhenium(I) Complexes
 cis,trans-[Re(X2bpy)(CO)2(PR3)(Y)]n+ (X2bpy = 4,4'-X2-2,2'-bipyridine)
 via Photochemical Ligand Substitution Reactions, and Their Photophysical
 and Electrochemical Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2777
_journal_page_last               2783
_journal_paper_doi               10.1021/ic991190l
_journal_volume                  39
_journal_year                    2000
_chemical_compound_source        'Local laboratory'
_chemical_formula_moiety         'C38 H42 N2 O5 F6 P3 Re'
_chemical_formula_sum            'C38 H42 F6 N2 O5 P3 Re'
_chemical_formula_weight         999.90
_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'
_atom_type_scat_source           'International Tables (1974)'
_cell_angle_alpha                90
_cell_angle_beta                 94.312(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.592(1)
_cell_length_b                   30.953(4)
_cell_length_c                   11.799(2)
_cell_measurement_reflns_used    7813
_cell_measurement_temperature    298
_cell_measurement_theta_max      62
_cell_measurement_theta_min      2
_cell_volume                     4221.6(10)
_computing_cell_refinement       'MXC(MAC Science)'
_computing_data_collection       'MXC(MAC Science)'
_computing_data_reduction        Crystan
_computing_molecular_graphics    Crystan
_computing_publication_material  Crystan
_computing_structure_refinement  Crystan
_computing_structure_solution    Sir92
_diffrn_measurement_device       'Mac Science MXC18'
_diffrn_measurement_method       theta/2theta
_diffrn_orient_matrix_type       standard
_diffrn_orient_matrix_UB_11      -0.00750
_diffrn_orient_matrix_UB_12      -0.02930
_diffrn_orient_matrix_UB_13      -0.03721
_diffrn_orient_matrix_UB_21      -0.07671
_diffrn_orient_matrix_UB_22      -0.00415
_diffrn_orient_matrix_UB_23      0.03221
_diffrn_orient_matrix_UB_31      -0.03944
_diffrn_orient_matrix_UB_32      0.01364
_diffrn_orient_matrix_UB_33      -0.07016
_diffrn_radiation_type           'Mo K-alpha'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.060
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9546
_diffrn_reflns_theta_max         28.63
_exptl_absorpt_coefficient_mu    3.0951
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_meas      1.570
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.01
_refine_diff_density_min         -1.10
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_obs   2.813
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     535
_refine_ls_number_reflns         4349
_refine_ls_R_factor_obs          0.066
_refine_ls_shift/esd_max         0.0005
_refine_ls_shift/esd_mean        0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w^-1^ = sigma^2^(Fo) + 0.0002|Fo|^2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.058
_reflns_number_observed          4349
_reflns_number_total             7813
_reflns_observed_criterion       refl_observed_if_I_>_1.50_sigma(I)
_cod_data_source_file            ic991190l.cif
_cod_data_source_block           C38H42N2O5F6P3Re
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        4221.6(1)
_cod_original_sg_symbol_H-M      'P 21/a '
_cod_original_formula_sum        'C38 H42 N2 O5 F6 P3 Re'
_cod_database_code               4321092