1,5-Diferrocenylnaphthalene
McAdam, C. J.; Robinson, B. H.; Simpson, J.; Acta Crystallographica Section C 52 (1996) 2404–2406; doi:10.1107/S0108270196007305

data_2005509
_publ_contact_author
; Professor Jim Simpson
  Department of Chemistry
  University of Otago
  P.O. Box 56
  Dunedin
  NEW ZEALAND
;
_publ_section_title
;
 1,5-Diferrocenylnaphthalene
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2404
_journal_page_last               2406
_journal_paper_doi               10.1107/S0108270196007305
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Fe2 (C5 H5)2 (C20 H14)]'
_chemical_formula_sum            'C30 H24 Fe2'
_chemical_formula_weight         496.19
_chemical_name_systematic        ' 1-5-bis(ferrocenyl)naphthalene'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 110.44(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.657(4)
_cell_length_b                   10.749(3)
_cell_length_c                   10.996(3)
_cell_measurement_reflns_used    14
_cell_measurement_temperature    166(2)
_cell_measurement_theta_max      12.390
_cell_measurement_theta_min      5.215
_cell_volume                     1069.6(6)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'ORTEP (Johnson 1965)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      166(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  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0633
_diffrn_reflns_limit_h_max       2
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2366
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.42
_diffrn_standards_decay_%        1.31
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.373
_exptl_absorpt_correction_T_max  0.419
_exptl_absorpt_correction_T_min  0.380
_exptl_absorpt_correction_type   '\y scans (SHELXTL-Plus; Sheldrick, 1990)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_meas      ?
_exptl_crystal_description       rhombic
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.322
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.901
_refine_ls_goodness_of_fit_obs   1.025
_refine_ls_hydrogen_treatment
'H atoms refined using HFIX in SHELXL93 (Sheldrick, 1993)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1871
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.901
_refine_ls_restrained_S_obs      1.025
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_obs          0.0382
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0482P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0892
_refine_ls_wR_factor_obs         0.0854
_reflns_number_observed          1366
_reflns_number_total             1871
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            fg1200.cif
_cod_data_source_block           na2f
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0482P)^2^] 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^)+(0.0482P)^2^]
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      'P 21/n'
_cod_database_code               2005509