Ferrocene, Ferrocenium and a Bis(maleonitriledithiolate) Complex of Nickel
Day, Michael W.; Qin, Jingui; Yang, Chuluo; Acta Crystallographica Section C 54 (1998) 1413–1416; doi:10.1107/S0108270198002340

data_2007689
_publ_section_title
;
 Ferrocene, Ferrocenium and a Bis(maleonitriledithiolate) Complex of
 Nickel
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1413
_journal_page_last               1416
_journal_paper_doi               10.1107/S0108270198002340
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac
'[Fe (C5 H5)2]2 [Ni (C4 N2 S2)2]2, [Fe (C5 H5)2]'
_chemical_formula_sum            'C46 H30 Fe3 N8 Ni2 S8'
_chemical_formula_weight         1236.23
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                87.91(3)
_cell_angle_beta                 77.62(3)
_cell_angle_gamma                72.56(3)
_cell_formula_units_Z            2
_cell_length_a                   12.030(2)
_cell_length_b                   13.652(3)
_cell_length_c                   15.462(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    160
_cell_measurement_theta_max      15.3
_cell_measurement_theta_min      11.5
_cell_volume                     2365.3(9)
_computing_data_reduction        'CRYM (Duchamp, 1964)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      160
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_av_sigmaI/netI    0.037
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17416
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.35
_diffrn_standards_decay_%        1.0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.08
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.736
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.54
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.44
_refine_ls_goodness_of_fit_ref   1.50
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     724
_refine_ls_number_reflns         8300
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.45
_refine_ls_restrained_S_obs      1.50
_refine_ls_R_factor_all          0.049
_refine_ls_R_factor_gt           0.035
_refine_ls_shift/esd_mean        0.000
_refine_ls_shift/su_max          -0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/\s^2^(Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.069
_refine_ls_wR_factor_ref         0.064
_reflns_number_gt                6820
_reflns_number_total             8310
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bk1370.cif
_cod_data_source_block           jqq1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/\s^2^(Fo^2^)' 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^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value '\y scan' was replaced with
the value 'psi-scan' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
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_cod_original_cell_volume        2365.3(8)
_cod_database_code               2007689