Post-coordination of multinuclear transitional metal clusters to azulene-based polymers: a novel strategy for tuning properties in π-conjugated polymers
Wang, Fuke; Lai, Yee-Hing; Han, Ming Yong; Organic Letters 5 (2003) 4791–4794; doi:10.1021/ol0357346

data_1513307
_publ_section_title
;
 Post-coordination of multinuclear transitional metal clusters to
 azulene-based polymers: a novel strategy for tuning properties in
 \p-conjugated polymers
;
_journal_coden_ASTM              ORLEF7
_journal_issue                   25
_journal_name_full               'Organic Letters'
_journal_page_first              4791
_journal_page_last               4794
_journal_paper_doi               10.1021/ol0357346
_journal_volume                  5
_journal_year                    2003
_chemical_formula_sum            'C29 H15 O9 Ru4 S2'
_chemical_formula_weight         975.81
_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                103.0200(10)
_cell_angle_beta                 97.1800(10)
_cell_angle_gamma                97.4600(10)
_cell_formula_units_Z            4
_cell_length_a                   9.1307(5)
_cell_length_b                   15.8717(8)
_cell_length_c                   23.0328(12)
_cell_measurement_reflns_used    5716
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      23.15
_cell_measurement_theta_min      2.32
_cell_volume                     3183.2(3)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker P4'
_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  0.0536
_diffrn_reflns_av_sigmaI/netI    0.0613
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            33726
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    2.044
_exptl_absorpt_correction_T_max  0.9047
_exptl_absorpt_correction_T_min  0.5608
_exptl_absorpt_correction_type   'Sadabs, (Sheldrick 2001)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    2.049
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.109
_refine_diff_density_min         -0.852
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     797
_refine_ls_number_reflns         11172
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0633
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0760P)^2^+11.4128P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1538
_refine_ls_wR_factor_ref         0.1650
_reflns_number_gt                8622
_reflns_number_total             11172
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             1507397
_cod_data_source_file            ol0357346sup1.cif
_cod_data_source_block           2105r
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

 Updated bibliographic information.

 Antanas Vaitkus,
 2019-09-22

 Marked entry as a duplicate of entry 1507397.

 Antanas Vaitkus,
 2019-09-22
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1513307