Dicylopentadienyl[4-(4-vinylbenzyloxy)pyridine-2,6-dicarboxylato]titanium(IV) monohydrate
Zhu, Fanghua; Qin, Yuancheng; Lei, Jiehong; Zhang, Lin; Yin, Qiang; Acta Crystallographica Section E 66 (2010) m769–m770; doi:10.1107/S1600536810021148

data_2226745
_publ_section_title
;
 Dicylopentadienyl[4-(4-vinylbenzyloxy)pyridine-2,6-dicarboxylato]titanium(IV)
 monohydrate
;
_journal_coeditor_code           ZL2275
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m769
_journal_page_last               m770
_journal_paper_doi               10.1107/S1600536810021148
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Ti (C5 H5)2 (C16 H11 N O5)], H2 O'
_chemical_formula_moiety         'C26 H21 N O5 Ti, H2 O'
_chemical_formula_sum            'C26 H23 N O6 Ti'
_chemical_formula_weight         493.35
_chemical_name_systematic
;
Dicylopentadienyl[4-(4-vinylbenzyloxy)pyridine-2,6-dicarboxylato]titanium(IV)
monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.4600(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.1696(7)
_cell_length_b                   13.7884(13)
_cell_length_c                   22.419(2)
_cell_measurement_reflns_used    4730
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.34
_cell_measurement_theta_min      2.36
_cell_volume                     2197.5(4)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008), PLATON (Spek, 2009) and Mercury
(Macrae <i>et al.</i>,  2006)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker APEXII CCD detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0975
_diffrn_reflns_av_sigmaI/netI    0.0742
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            13494
_diffrn_reflns_theta_full        28.20
_diffrn_reflns_theta_max         28.20
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    0.435
_exptl_absorpt_correction_T_max  0.9066
_exptl_absorpt_correction_T_min  0.8734
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2001)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.461
_refine_diff_density_min         -0.477
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         5269
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0448
_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^)+(0.0558P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1180
_refine_ls_wR_factor_ref         0.1274
_reflns_number_gt                3775
_reflns_number_total             5269
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zl2275.cif
_cod_data_source_block           I
_cod_original_cell_volume        2197.6(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2226745
_cod_database_fobs_code          2226745