New Face-To-Face Metallocene Triads
Hudson, Richard D. A.; Foxman, Bruce M.; Rosenblum, Myron; Organometallics 19 (2000) 469–; doi:10.1021/om990750l

data_4077675
_publ_section_title
;
 New Face-To-Face Metallocene Triads
;
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              469
_journal_paper_doi               10.1021/om990750l
_journal_volume                  19
_journal_year                    2000
_chemical_compound_source        ?
_chemical_formula_moiety         ' C50.75 H39.5 Fe2 TI1 CL3.50 '
_chemical_formula_sum            'C50.75 H38 Cl3.5 Fe2 Ti'
_chemical_formula_weight         933.054
_chemical_melting_point          ?
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             99-06-08
_audit_creation_method           CRYSTALS_ver_07-07-97
_cell_angle_alpha                79.574(12)
_cell_angle_beta                 74.864(17)
_cell_angle_gamma                71.81(1)
_cell_formula_units_Z            2
_cell_length_a                   10.5712(17)
_cell_length_b                   15.2271(16)
_cell_length_c                   15.605(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      19
_cell_measurement_theta_min      10
_cell_volume                     2290.0(7)
_computing_cell_refinement       'CAD4-EXPRESS (Straver, 1992)'
_computing_data_collection       'CAD4-EXPRESS (Straver, 1992)'
_computing_data_reduction
;
MolEN (Fair, C. K., 1990)
;
_computing_molecular_graphics
;
 CAMERON (Watkin, Prout & Pearce,  1996)
;
_computing_publication_material
;
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)
;
_computing_structure_refinement
;
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)
;
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1992)'
_diffrn_ambient_temperature      294
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.02
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
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_diffrn_reflns_theta_max         23.71
_diffrn_reflns_theta_min         2.31
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  '7200 s'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.03
_exptl_absorpt_correction_T_max  0.73
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '\y scan,(North et al, 1968)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             954.72
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.75
_refine_diff_density_min         -0.70
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_obs   0.9852
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         4048
_refine_ls_R_factor_obs          0.0951
_refine_ls_shift/su_max          0.140821
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Chebychev polynomial with   3 parameters (Carruthers & Watkin, 1979)
 2.17 2.27 1.28
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.1097
_reflns_limit_h_max              11
_reflns_limit_h_min              0
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_reflns_limit_k_min              -15
_reflns_limit_l_max              17
_reflns_limit_l_min              -16
_reflns_number_observed          4048
_reflns_number_total             6922
_reflns_observed_criterion       >1.96\s(I)
_cod_data_source_file            om990750l.cif
_cod_data_source_block           OM990750L_--_Compound_1c
_cod_depositor_comments
;
 Changing the _chemical_formula_sum data item value from
 'C51.75 H39.5 Fe2 I L3.5 T' to 'C50.75 H38 Cl3.5 Fe2 Ti'.

 Antanas Vaitkus,
 2017-01-15

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_symmetry_cell_setting' value
'Triclinic ' changed to 'triclinic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

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

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 
;
_cod_original_cell_volume        2290.1
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        ' C50.75 H39.5 Fe2 TI1 CL3.50 '
_cod_database_code               4077675