Ground and Excited Electronic States of Quininone-Containing Re(I)-Based Rectangles: a Comprehensive Study of Their Preparation, Electrochemistry, and Photophysics
Dibyendu Bhattacharya; Malaichamy Sathiyendiran; Tzuoo-Tsair Luo; Che-Hao Chang; Yu-Hsiang Cheng; Ching-Yao Lin; Gene-Hsiang Lee; Shie-Ming Peng; Kuang-Lieh Lu; Inorganic Chemistry 48 (2009) 3731–3742; doi:10.1021/ic8024099

data_4301989
_publ_section_title
;
Ground and Excited Electronic States of Quininone-Containing Re(I)-Based
Rectangles: a Comprehensive Study of Their Preparation, Electrochemistry,
and Photophysics
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3731
_journal_page_last               3742
_journal_paper_doi               10.1021/ic8024099
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C36 H20 N2 O10 Re2'
_chemical_formula_weight         1012.94
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                68.481(5)
_cell_angle_beta                 66.733(5)
_cell_angle_gamma                84.293(4)
_cell_formula_units_Z            2
_cell_length_a                   11.3202(9)
_cell_length_b                   12.5523(10)
_cell_length_c                   14.0976(11)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.68
_cell_volume                     1709.6(3)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'NONIUS COLLECT'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       '\w 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  0.0841
_diffrn_reflns_av_sigmaI/netI    0.0762
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            18587
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    7.135
_exptl_absorpt_correction_T_max  0.709
_exptl_absorpt_correction_T_min  0.361
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            dark-brown
_exptl_crystal_density_diffrn    1.968
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         4.095
_refine_diff_density_min         -1.772
_refine_diff_density_rms         0.430
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         6004
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1275
_refine_ls_R_factor_gt           0.0837
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1701P)^2^+13.6833P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2284
_refine_ls_wR_factor_ref         0.2745
_reflns_number_gt                3805
_reflns_number_total             6004
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8024099_si_002_2.cif
_cod_data_source_block           ic10057
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1709.6(2)
_cod_database_code               4301989