[μ-1κ^2^<i>O</i>,<i>O</i>':2(η^5^)-Cyclopentadienylcarboxylato][2(η^5^)-diphenylphosphinocyclopentadienyl]bis[1,1(η^5^)-tetramethylcyclopentadienyl]iron(II)titanium(III)
Mach, Karel; Kubišta, Jiří; Císařová, Ivana; Štěpnička, Petr; Acta Crystallographica Section C 58 (2002) m116–m118; doi:10.1107/S0108270101019370

data_2012498
_publ_section_title
'[\m-1\k^2^<i>O</i>,<i>O</i>':2(\h^5^)-Cyclopentadienylcarboxylato][2(\h^5^)-diphenylphosphinocyclopentadienyl]bis[1,1(\h^5^)-tetramethylcyclopentadienyl]iron(II)titanium(III)'
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m116
_journal_page_last               m118
_journal_paper_doi               10.1107/S0108270101019370
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Fe Ti (C9 H13)2 (C6 H4 O2) (C17 H14 P)]'
_chemical_formula_moiety         'C41 H44 Fe O2 P Ti'
_chemical_formula_sum            'C41 H44 Fe O2 P Ti'
_chemical_formula_weight         703.48
_chemical_name_systematic
;
\m-1\k^2^O,O':2(\h^5^)-Cyclopentadienylcarboxylato-
2(\h^5^)-diphenylphosphinocyclopentadienyl-bis[1,1(\h^5^)-
tetramethylcyclopentadienyl]iron(II)titanium(III)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 97.3941(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.46600(10)
_cell_length_b                   29.5260(3)
_cell_length_c                   14.10020(10)
_cell_measurement_reflns_used    97200
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.0
_cell_volume                     3495.28(6)
_computing_cell_refinement       'HKL SCALEPACK (Otwinowski & Minor 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2000)'
_computing_data_reduction
'HKL DENZO (Otwinowski & Minor 1997) and SCALEPACK'
_computing_molecular_graphics    'PLATON (Spek, 1999)'
_computing_publication_material  'SHELXL97 and PLATON'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean .110
_diffrn_measured_fraction_theta_full .995
_diffrn_measured_fraction_theta_max .995
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .049
_diffrn_reflns_av_sigmaI/netI    .029
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            47188
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.99
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .724
_exptl_absorpt_correction_T_max  .757
_exptl_absorpt_correction_T_min  .606
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1997)'
_exptl_crystal_colour            'dark red-brown'
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1476
_exptl_crystal_size_max          .75
_exptl_crystal_size_mid          .50
_exptl_crystal_size_min          .40
_refine_diff_density_max         .29
_refine_diff_density_min         -.34
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         7976
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          .040
_refine_ls_R_factor_gt           .033
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0368P)^2^+1.8480P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .082
_refine_ls_wR_factor_ref         .085
_reflns_number_gt                6981
_reflns_number_total             7976
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd1183.cif
_cod_data_source_block           I
_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 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2012498
_cod_database_fobs_code          2012498