Dinuclear rhenium complexes as redox-active pendants in a novel electrodeposited polycyclopentadithiophene material.
Procopio, Elsa Quartapelle; Bonometti, Valentina; Panigati, Monica; Mercandelli, Pierluigi; Mussini, Patrizia R.; Benincori, Tiziana; D'Alfonso, Giuseppe; Sannicolò, Francesco; Inorganic chemistry 53 (2014) 11242–11251; doi:10.1021/ic501840p

data_4341238
_publ_section_title
;
 Dinuclear rhenium complexes as redox-active pendants in a novel
 electrodeposited polycyclopentadithiophene material.
;
_journal_issue                   20
_journal_name_full               'Inorganic chemistry'
_journal_page_first              11242
_journal_page_last               11251
_journal_paper_doi               10.1021/ic501840p
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C21 H12 N2 O8 Re2 S2'
_chemical_formula_sum            'C21 H12 N2 O8 Re2 S2'
_chemical_formula_weight         856.85
_chemical_name_systematic
;
hexacarbonylhydrido(\m-4H-cyclopenta[2,1-b:3,4-b']dithiophene-4-carboxylato-
\kO1:\kO2)(\m-3-methylpyridazine-\kN1:\kN2)dirhenium
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 105.00(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.625(2)
_cell_length_b                   20.994(2)
_cell_length_c                   11.677(2)
_cell_measurement_reflns_used    3276
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      20.3
_cell_measurement_theta_min      2.2
_cell_volume                     2515.9(7)
_computing_structure_refinement
;
G. M. Sheldrick, SHELX97. Program for crystal structure refinement,
Universit\"at G\"ottingen, 1997.
;
_computing_structure_solution
;
SIR97: A. Altomare, M. C. Burla, M. Camalli, G. L. Cascarano, C. Giacovazzo,
A. Guagliardi, A. G. G. Moliterni, G. Polidori, and R. Spagna,
J. Appl. Crystallogr., 1999, 32, 115-119.
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
A full sphere of reciprocal space was scanned by 0.5\% \w steps, collecting
2160 frames each at 30 s exposure keeping the detector at 6.0 cm from the
sample. Intensity decay was monitored by recollecting the initial 50 frames
at the end of data collection and analysing the duplicate reflections.
;
_diffrn_measurement_device_type  'Brucker APEX II'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1083
_diffrn_reflns_av_sigmaI/netI    0.0624
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            35617
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.94
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    9.827
_exptl_absorpt_correction_T_max  0.590
_exptl_absorpt_correction_T_min  0.375
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
G. M. Sheldrick, SADABS. Program for empirical absorption correction,
Universit\"at G\"ottingen, 1996.
Reflections employed for parameter determination: 11995
Maximum odd and even orders for spherical harmonics: 3 and 6
Effective data to parameter ratio: 4.8
;
_exptl_crystal_colour            'orange yellow'
_exptl_crystal_density_diffrn    2.262
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedral
_exptl_crystal_F_000             1592
_exptl_crystal_preparation
;
Crystals were obtained by slow diffusion of n-hexane in a dichloromethane
solution at 248 K.
;
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.060
_refine_diff_density_min         -1.440
_refine_diff_density_rms         0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         4431
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.171
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_gt           0.0429
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[\s^2^(Fo^2^)+(0.0180P)^2^+1.4000P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0646
_refine_ls_wR_factor_ref         0.0714
_reflns_number_gt                3104
_reflns_number_total             4431
_reflns_threshold_expression     'I > 2u(I)'
_cod_data_source_file            ic501840p_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 4341238.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4341238