Effect of the end-groups upon delocalisation in polymethines: the first crystallographically characterised bond-alternated cyanine
Barlow, Stephen; Henling, Lawrence M.; Day, Michael W.; Marder, Seth R.; Marder, Seth R.; Chemical Communications  (1999) 1567–; doi:10.1039/a903868j

data_7115210
_publ_section_title
;
 Effect of the end-groups upon delocalisation in polymethines: the first
 crystallographically characterised bond-alternated cyanine
;
_journal_issue                   16
_journal_name_full               'Chemical Communications'
_journal_page_first              1567
_journal_paper_doi               10.1039/a903868j
_journal_year                    1999
_chemical_formula_sum            'C23 H21 F6 P Ru2'
_chemical_formula_weight         644.51
_chemical_name_systematic
;
1,3-Bis(ruthenocenyl)allylium hexafluorophosphate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.83(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.409(6)
_cell_length_b                   15.004(3)
_cell_length_c                   11.970(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    84
_cell_measurement_theta_max      21
_cell_measurement_theta_min      17
_cell_volume                     4338.7(18)
_computing_cell_refinement       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'CRYM (Duchamp, 1964)'
_computing_molecular_graphics    'XP/PC (Siemens, 1989)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      84
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  CAD-4
_diffrn_measurement_method       \W-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0144
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_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10256
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         1.5
_diffrn_standards_decay_%        'Within counting statistics'
_diffrn_standards_interval_time  75
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.526
_exptl_absorpt_correction_T_max  1.10
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_type   '\Y-scan (North, Phillips & Matthews, 1968)'
_exptl_crystal_colour            'Dark golden'
_exptl_crystal_density_diffrn    1.973
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2528
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.463
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.080
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_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         3818
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.764
_refine_ls_R_factor_all          0.0238
_refine_ls_R_factor_gt           0.0211
_refine_ls_shift/su_max          0.041
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/\s^2^(Fo^2^)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0485
_refine_ls_wR_factor_ref         0.0491
_reflns_number_gt                3539
_reflns_number_total             3818
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            903868j.txt
_cod_data_source_block           3a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        4338.6(17)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7115210