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_4506427
_publ_section_title
;
 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
;
_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 Fe'
_chemical_formula_weight         747.07
_chemical_name_common            1,1',3,3'-tetra(2-methyl-2-nonyl)ferrocene
_chemical_name_systematic
; 

 ? 

;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 101.7360(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.7606(8)
_cell_length_b                   8.7418(4)
_cell_length_c                   28.8086(12)
_cell_measurement_temperature    170(2)
_cell_volume                     4625.9(3)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      170(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w 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  0.0934
_diffrn_reflns_av_sigmaI/netI    0.1653
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            11942
_diffrn_reflns_theta_max         28.44
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    0.356
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light orang'
_exptl_crystal_density_diffrn    1.073
_exptl_crystal_description       plate
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.40
_refine_diff_density_max         1.450
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.865
_refine_ls_goodness_of_fit_obs   1.059
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         5316
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.871
_refine_ls_restrained_S_obs      1.059
_refine_ls_R_factor_all          0.1387
_refine_ls_R_factor_obs          0.0675
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0536P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1622
_refine_ls_wR_factor_obs         0.1385
_reflns_number_observed          2693
_reflns_number_total             5317
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            cg3000872_si_002.cif
_cod_data_source_block           shs52m
_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0536P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0536P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4506427