A highly disordered cobaltocenium salt
Cotton, F. Albert; Daniels, Lee M.; Wilkinson, Chad C.; Acta Crystallographica Section E 57 (2001) m529–m530; doi:10.1107/S1600536801017172

data_2200748
_publ_section_title
;
 A highly disordered cobaltocenium salt
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m529
_journal_page_last               m530
_journal_paper_doi               10.1107/S1600536801017172
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Co (C5 H5)2], B F4'
_chemical_formula_moiety         'C10 H10 Co 1+, B F4 1-'
_chemical_formula_sum            'C10 H10 B Co F4'
_chemical_formula_weight         275.92
_chemical_name_systematic
;
 cobaltocenium tetrafluoroborate
;
_space_group_IT_number           66
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2 2c'
_symmetry_space_group_name_H-M   'C c c m'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.3586(7)
_cell_length_b                   11.9176(11)
_cell_length_c                   12.4369(13)
_cell_measurement_reflns_used    1619
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      2.36
_cell_volume                     1090.68(18)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Siemens, 1996)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full .998
_diffrn_measured_fraction_theta_max .998
_diffrn_measurement_device_type  'Bruker SMART'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0184
_diffrn_reflns_av_sigmaI/netI    .0133
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3263
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.28
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.593
_exptl_absorpt_correction_T_max  .727
_exptl_absorpt_correction_T_min  .609
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Blessing, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             552
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .28
_exptl_crystal_size_min          .20
_refine_diff_density_max         .193
_refine_diff_density_min         -.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     55
_refine_ls_number_reflns         665
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          .0395
_refine_ls_R_factor_gt           .0284
_refine_ls_shift/su_max          .003
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.036P)^2^+0.60P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0840
_reflns_number_gt                485
_reflns_number_total             665
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om6064.cif
_cod_data_source_block           I
_cod_database_code               2200748
_cod_database_fobs_code          2200748