Structures of 1,1′,3,3′-Tetra(2-methyl-2-nonyl)ferrocenium(1+) Oxoanion(1−) Salts. Layered Materials with Alternating Ionic and Low-Dielectric Paraffin-Like Domains Through Which Anion Diffusion is Rapid
Clapsaddle, Brady J.; Caamaño, Samira; Hebert, Gretchen N.; Bayless, Michael B.; Kobayashi, Yoshihiro; Miller, Susie M.; Anderson, Oren P.; Strauss, Steven H.; Crystal Growth & Design 12 (2012) 3868–; doi:10.1021/cg3000872

data_4506428
_publ_section_title
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 Structures of
 1,1&#x2032;,3,3&#x2032;-Tetra(2-methyl-2-nonyl)ferrocenium(1+)
 Oxoanion(1&#x2212;) Salts. Layered Materials with Alternating Ionic and
 Low-Dielectric Paraffin-Like Domains Through Which Anion Diffusion is
 Rapid
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_journal_issue                   8
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3868
_journal_paper_doi               10.1021/cg3000872
_journal_volume                  12
_journal_year                    2012
_chemical_formula_sum            'C50 H90 Cl Fe O4'
_chemical_formula_weight         846.52
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 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                 99.074(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.2152(10)
_cell_length_b                   8.7223(8)
_cell_length_c                   27.602(3)
_cell_measurement_reflns_used    5057
_cell_measurement_temperature    373(2)
_cell_measurement_theta_max      27.09
_cell_measurement_theta_min      2.26
_cell_volume                     2428.6(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      373(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0543
_diffrn_reflns_av_sigmaI/netI    0.0584
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            21616
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    0.406
_exptl_absorpt_correction_T_max  0.9625
_exptl_absorpt_correction_T_min  0.8512
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubes
_exptl_crystal_F_000             930
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.980
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.076
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         5919
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0889
_refine_ls_R_factor_gt           0.0542
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0719P)^2^+1.6012P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1290
_refine_ls_wR_factor_ref         0.1447
_reflns_number_gt                4223
_reflns_number_total             5919
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg3000872_si_003.cif
_cod_data_source_block           ss109m
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P2/n
_cod_database_code               4506428