{(<i>E</i>)-5-[(4-Bromophenyl)diazenyl]-2-oxidobenzoato-κ^2^<i>O</i>^1^,<i>O</i>^2^}bis(η^5^-methylcyclopentadienyl)titanium(IV)
Li, Jin-Ling; Gao, Zi-Wei; Gao, Ling-Xiang; Xu, Fang; Acta Crystallographica Section E 63 (2007) m460–m461; doi:10.1107/S1600536807000827

data_2212089
_publ_section_title
{(<i>E</i>)-5-[(4-Bromophenyl)diazenyl]-2-oxidobenzoato-\k^2^<i>O</i>^1^,<i>O</i>^2^}bis(\h^5^-methylcyclopentadienyl)titanium(IV)
_journal_coeditor_code           CI2256
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m460
_journal_page_last               m461
_journal_paper_doi               10.1107/S1600536807000827
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ti (C6 H7)2 (C13 H7 O3)]'
_chemical_formula_moiety         'C25 H21 Br N2 O3 Ti'
_chemical_formula_sum            'C25 H21 Br N2 O3 Ti'
_chemical_formula_weight         525.25
_chemical_name_systematic
;
(E)-5-[(4-bromophenyl)diazenyl]-2-hydroxybenzoic dimethyltitanocene
;
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                89.999(4)
_cell_angle_beta                 79.003(4)
_cell_angle_gamma                68.763(4)
_cell_formula_units_Z            2
_cell_length_a                   7.834(3)
_cell_length_b                   7.922(3)
_cell_length_c                   19.867(7)
_cell_measurement_reflns_used    2293
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.942
_cell_measurement_theta_min      2.767
_cell_volume                     1124.9(7)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0329
_diffrn_reflns_av_sigmaI/netI    0.0662
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            5879
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.09
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.186
_exptl_absorpt_correction_T_max  0.7211
_exptl_absorpt_correction_T_min  0.4200
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.429
_refine_ls_extinction_coef       0.013(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         3892
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0455
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.063P)^2^+0.039P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1114
_refine_ls_wR_factor_ref         0.1256
_reflns_number_gt                2797
_reflns_number_total             3892
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2256.cif
_cod_data_source_block           I
_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 
;
_cod_database_code               2212089
_cod_database_fobs_code          2212089