Bis(η^5^-methylcyclopentadienyl)(5-nitrosalicylato-κ^2^<i>O</i>^1^,<i>O</i>^2^)titanium(IV)
Zi-Wei Gao; Fang Xu; Cai-Yun Zhang; Ling-Xiang Gao; Acta Crystallographica Section E 63 (2007) m542–m543; doi:10.1107/S160053680700219X

data_2212318
_publ_section_title
Bis(\h^5^-methylcyclopentadienyl)(5-nitrosalicylato-\k^2^<i>O</i>^1^,<i>O</i>^2^)titanium(IV)
_journal_coeditor_code           NG2209
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m542
_journal_page_last               m543
_journal_paper_doi               10.1107/S160053680700219X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ti (C6 H7)2 (C7 H3 N O5)]'
_chemical_formula_moiety         'C19 H17 N O5 Ti'
_chemical_formula_sum            'C19 H17 N O5 Ti'
_chemical_formula_weight         387.21
_chemical_melting_point          492.5
_chemical_name_common            '5-nitrosalicylato 1,1'-dimethyltitanocene'
_chemical_name_systematic
Bis(\h^5^-methylcyclopentadienyl)(5-nitrosalicylato-\k^2^O^1^,O^2^)titanium(IV)
_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                95.731(6)
_cell_angle_beta                 99.083(5)
_cell_angle_gamma                112.056(5)
_cell_formula_units_Z            2
_cell_length_a                   7.825(3)
_cell_length_b                   7.980(3)
_cell_length_c                   14.706(5)
_cell_measurement_reflns_used    2900
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      2.80
_cell_volume                     827.6(5)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_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 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0127
_diffrn_reflns_av_sigmaI/netI    0.0287
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4416
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.80
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.549
_exptl_absorpt_correction_T_max  0.9523
_exptl_absorpt_correction_T_min  0.8144
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       acicula
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.235
_refine_diff_density_min         -0.247
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         2900
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0342
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.043P)^2^+0.3329P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0847
_refine_ls_wR_factor_ref         0.0915
_reflns_number_gt                2412
_reflns_number_total             2900
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2209.cif
_cod_data_source_block           I
_cod_database_code               2212318
_cod_database_fobs_code          2212318