The one-electron oxidation product of a metallocenyl-terminated cyanine
Barlow, Stephen; Day, Michael W.; Marder, Seth R.; Acta Crystallographica Section C 56 (2000) 303–304; doi:10.1107/S0108270199015462

data_2010719
_publ_section_title
;
 The one-electron oxidation product of a metallocenyl-terminated
 cyanine
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              303
_journal_page_last               304
_journal_paper_doi               10.1107/S0108270199015462
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[FeRu(C5 H5 )(C9 H13 )(C17 H19 )] (BF4 )2 '
_chemical_formula_moiety         'C31 H37  Fe Ru 2+ , 2BF4 - '
_chemical_formula_sum            'C31 H37 B2 F8 Fe Ru'
_chemical_formula_weight         740.16
_chemical_name_systematic
; 1-(2,3,4,5,1',2',3',4'-octamethylferrocenium-1-yl)-
3-(ruthenocenyl)allylium bis-tetrafluoroborate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.
_cell_angle_beta                 101.75(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   19.178(4)
_cell_length_b                   10.988(3)
_cell_length_c                   28.728(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    85
_cell_measurement_theta_max      14.2
_cell_measurement_theta_min      13.5
_cell_volume                     5927(3)
_computing_data_reduction        'CRYM (Duchamp, 1964)'
_computing_molecular_graphics    'XP (Siemens)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      85
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device_type  CAD-4
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .037
_diffrn_reflns_av_sigmaI/netI    .0536
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            22328
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.6
_diffrn_standards_decay_%        'decay 0.36'
_diffrn_standards_interval_time  75
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.071
_exptl_absorpt_correction_T_max  .861
_exptl_absorpt_correction_T_min  .666
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            'Dark green-brown'
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Blade
_exptl_crystal_F_000             3000
_exptl_crystal_size_max          .39
_exptl_crystal_size_mid          .33
_exptl_crystal_size_min          .14
_refine_diff_density_max         1.927
_refine_diff_density_min         -.851
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.751
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           'Full matrix'
_refine_ls_number_parameters     832
_refine_ls_number_reflns         10403
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.752
_refine_ls_R_factor_all          .0858
_refine_ls_R_factor_gt           .0515
_refine_ls_shift/su_max          .002
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/s^2^(Fo^2^)'
_refine_ls_weighting_scheme      Observed
_refine_ls_wR_factor_ref         .0951
_reflns_number_gt                7469
_reflns_number_total             10404
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd1066.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        5927(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2010719
_cod_database_fobs_code          2010719