Piperazinium <i>fac</i>-tris(salicylato-κ^2^<i>O</i>,<i>O</i>')titanate(IV) dimethylformamide solvate
Jia-Lin Ren; Yun-Long Fu; Zhi-Wei Xu; Acta Crystallographica Section E 61 (2005) m2228–m2229; doi:10.1107/S1600536805031417

data_2207231
_publ_section_title
;
 Piperazinium
 <i>fac</i>-tris(salicylato-\k^2^<i>O</i>,<i>O</i>')titanate(IV)
 dimethylformamide solvate
;
_journal_coeditor_code           HB6276
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2228
_journal_page_last               m2229
_journal_paper_doi               10.1107/S1600536805031417
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '(C4 H12 N2) [Ti (C7 H4 O3)3], C3 H7 N O'
_chemical_formula_moiety         'C4 H12 N2 2+, C21 H12 O9 Ti 2-, C3 H7 N O'
_chemical_formula_sum            'C28 H31 N3 O10 Ti'
_chemical_formula_weight         617.46
_chemical_name_systematic
;
Piperazinium fac-tris(salicylato-\k^2^O,O')titanate(IV) dimethylformamide
solvate
;
_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                92.088(4)
_cell_angle_beta                 104.987(3)
_cell_angle_gamma                118.429(3)
_cell_formula_units_Z            2
_cell_length_a                   10.552(2)
_cell_length_b                   10.622(2)
_cell_length_c                   14.881(3)
_cell_measurement_reflns_used    35
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.22
_cell_volume                     1391.7(5)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL (Bruker, date?)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker SMART CCD'
_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  0.0269
_diffrn_reflns_av_sigmaI/netI    0.0662
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6808
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.22
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.372
_exptl_absorpt_correction_T_max  0.946
_exptl_absorpt_correction_T_min  0.923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'yellow '
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'block '
_exptl_crystal_F_000             644
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.358
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         4772
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0569
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0942P)^2^+0.038P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1428
_refine_ls_wR_factor_ref         0.1765
_reflns_number_gt                3425
_reflns_number_total             4772
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6276.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Removing the "\" symbol from the _chemical_name_systematic
 data item value.

 Antanas Vaitkus,
 2017-03-29
;
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_database_code               2207231
_cod_database_fobs_code          2207231