Titanocene as a precursor for a cyclopentadienyl-free titanium(iii)‒manganese(ii) cluster: a new approach for nano-size materials
Jerzykiewicz, Lucjan B.; Utko, Józef; Duczmal, Marek; Sobota, Piotr; Dalton Transactions  (2009) 5450–5452; doi:10.1039/b904830h

data_7003020
_publ_section_title
;
 Titanocene as a precursor for a cyclopentadienyl-free
 titanium(iii)--manganese(ii) cluster: a new approach for nano-size
 materials
;
_journal_issue                   28
_journal_name_full               'Dalton Transactions'
_journal_page_first              5450
_journal_page_last               5452
_journal_paper_doi               10.1039/b904830h
_journal_year                    2009
_chemical_formula_moiety         'C36 H84 Cl8 Mn4 O24 Ti4, 2(C7 H8)'
_chemical_formula_sum            'C50 H100 Cl8 Mn4 O24 Ti4'
_chemical_formula_weight         1780.26
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                85.12(3)
_cell_angle_beta                 74.68(3)
_cell_angle_gamma                77.63(3)
_cell_formula_units_Z            1
_cell_length_a                   10.700(5)
_cell_length_b                   10.787(6)
_cell_length_c                   18.960(6)
_cell_measurement_reflns_used    11381
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      3
_cell_volume                     2060.7(17)
_computing_cell_refinement
'CrysAlis RED V1.171.30,Oxford Diffraction Ltd.,2006'
_computing_data_collection
'CrysAlis CCD V1.171.30,Oxford Diffraction Ltd.,2006'
_computing_data_reduction
' CrysAlis RED V1.171.30,Oxford Diffraction Ltd.,2006'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'SHELXTL V6.14, Bruker AXS 2003'
_computing_structure_refinement  'SHELXTL V6.14, Bruker AXS 2003'
_computing_structure_solution    'SHELXTL V6.14, Bruker AXS 2003'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3359
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Kuma KM-4 CCD kappa-axis diffractometer'
_diffrn_measurement_method       \w
_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  0.0687
_diffrn_reflns_av_sigmaI/netI    0.1204
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            28065
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    1.279
_exptl_absorpt_correction_T_max  0.831
_exptl_absorpt_correction_T_min  0.713
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED V1.171.13, Oxford Diffraction Ltd.,
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       columns
_exptl_crystal_F_000             916
_exptl_crystal_size_max          0.212
_exptl_crystal_size_mid          0.101
_exptl_crystal_size_min          0.092
_refine_diff_density_max         0.417
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.860
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     413
_refine_ls_number_reflns         9425
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.860
_refine_ls_R_factor_all          0.0880
_refine_ls_R_factor_gt           0.0390
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0343P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0745
_refine_ls_wR_factor_ref         0.0845
_reflns_number_gt                5195
_reflns_number_total             9425
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b904830h.txt
_cod_data_source_block           CCDC-671160
_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_cell_volume        2060.7(16)
_cod_database_code               7003020