The first organic molecule-based metal containing ferrocene
Keigo Furuta; Hiroki Akutsu; Jun-ichi Yamada; Shin'ichi Nakatsuji; Scott S. Turner; Journal of Materials Chemistry 16 (2006) 1504–; doi:10.1039/b601614f

data_7203299
_publ_section_title
;
 The first organic molecule-based metal containing ferrocene
;
_journal_issue                   16
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              1504
_journal_paper_doi               10.1039/b601614f
_journal_volume                  16
_journal_year                    2006
_chemical_formula_moiety
'0.5(C14 H14 Fe N2 O8 S2), 2(C10 H8 S8), (H2 O)'
_chemical_formula_sum            'C27 H25 Fe0.5 N O5 S17'
_chemical_formula_weight         1016.54
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             04-11-04
_audit_creation_method           CRYSTALS_ver_12.39
_cell_angle_alpha                98.337(4)
_cell_angle_beta                 99.0796(11)
_cell_angle_gamma                103.5486(8)
_cell_formula_units_Z            2
_cell_length_a                   9.0105(13)
_cell_length_b                   11.5303(10)
_cell_length_c                   19.219(2)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    294
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     1882.1(4)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'MSC/AFC Diffractometer Control'
_computing_molecular_graphics
'teXsan for Windows ver 1.06 (MSC, 1997-1999)'
_computing_publication_material
'teXsan for Windows ver 1.06 (MSC, 1997-1999)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al 2003)'
_computing_structure_solution    'SIR92 (Altomare et al, 1994)'
_diffrn_ambient_temperature      294
_diffrn_measured_fraction_theta_full 0.912
_diffrn_measured_fraction_theta_max 0.891
_diffrn_measurement_device_type  'Quantum CCD on Rigaku AFC-7R'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16757
_diffrn_reflns_theta_full        25.025
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         1.093
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.200
_exptl_absorpt_correction_T_max  1.0163
_exptl_absorpt_correction_T_min  0.6878
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
HIGASHI, T. (1995). Abscor - Empirical Absorption Correction,
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.794
_exptl_crystal_description       plate
_exptl_crystal_F_000             1038
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.61
_refine_diff_density_min         -0.41
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.2661
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         5593
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1012
_refine_ls_R_factor_gt           0.0672
_refine_ls_shift/su_max          0.000323
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
14.1 -6.65 7.68 4.64
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0430
_refine_ls_wR_factor_gt          0.0403
_refine_ls_wR_factor_ref         0.0403
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              14
_reflns_limit_k_min              -14
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                5593
_reflns_number_total             7704
_reflns_threshold_expression     I>3.00u(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          3.949(5)
_oxford_structure_analysis_title ETfdnmplate
_cod_data_source_file            b601614f.txt
_cod_data_source_block           CRYSTALS_1cif
_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 
;
_cod_original_sg_symbol_Hall     '-p 1'
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C27 H25 Fe0.50 N1 O5 S17'
_cod_database_code               7203299