1,1',2,2',3,3',4,4'-Octamethylferrocenium 2,5-dibromo-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate
Mochida, Tomoyuki; Acta Crystallographica Section E 67 (2011) m1012–; doi:10.1107/S1600536811025499

data_2231150
_publ_section_title
;
 1,1',2,2',3,3',4,4'-Octamethylferrocenium
 2,5-dibromo-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate
;
_journal_coeditor_code           HY2444
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1012
_journal_paper_doi               10.1107/S1600536811025499
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Fe (C9 H13)2] (C6 H Br2 O4)'
_chemical_formula_moiety         'C18 H26 Fe +, C6 H Br2 O4 -'
_chemical_formula_sum            'C24 H27 Br2 Fe O4'
_chemical_formula_weight         595.13
_chemical_name_common            'octamethylferrocenium bromanilate'
_chemical_name_systematic
;
1,1',2,2',3,3',4,4'-Octamethylferrocenium
2,5-dibromo-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.7106(15)
_cell_length_b                   10.4938(11)
_cell_length_c                   14.9461(15)
_cell_measurement_reflns_used    1436
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.98
_cell_measurement_theta_min      2.73
_cell_volume                     2307.2(4)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       '\f and \w'
_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  0.0867
_diffrn_reflns_av_sigmaI/netI    0.0637
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14287
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    4.146
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.3055
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1196
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.561
_refine_diff_density_min         -0.389
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         2804
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0928
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0320P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0703
_refine_ls_wR_factor_ref         0.0839
_reflns_number_gt                1699
_reflns_number_total             2804
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2444.cif
_cod_data_source_block           I
_cod_database_code               2231150
_cod_database_fobs_code          2231150