Synthesis and reactivity of metal complexes supported by the tetradentate monoanionic ligand bis(2-picolyl)(2-hydroxy-3,5-di-tert-butylbenzyl)amide (BPPA).
Chomitz, Wayne A.; Minasian, Stefan G.; Sutton, Andrew D.; Arnold, John; Inorganic chemistry 46 (2007) 7199–7209; doi:10.1021/ic700775k

data_4339921
_publ_section_title
;
 Synthesis and reactivity of metal complexes supported by the tetradentate
 monoanionic ligand bis(2-picolyl)(2-hydroxy-3,5-di-tert-butylbenzyl)amide
 (BPPA).
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7199
_journal_page_last               7209
_journal_paper_doi               10.1021/ic700775k
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C27 H34 Cl2 N3 O Ti, 1.5(C H2 Cl2), 0.5(Cl)'
_chemical_formula_sum            'C28.5 H37 Cl5.5 N3 O Ti'
_chemical_formula_weight         680.52
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      88
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_audit_creation_date             'Fri Apr 20 12:04:35 2007'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   25.908(3)
_cell_length_b                   25.908(3)
_cell_length_c                   19.640(2)
_cell_measurement_reflns_used    5791
_cell_measurement_temperature    155.2
_cell_measurement_theta_max      23.1
_cell_measurement_theta_min      2.2
_cell_volume                     13183(3)
_computing_cell_refinement       'Bruker-AXS SAINT v6.40'
_computing_data_collection       'Bruker-AXS SMART v5.631'
_computing_data_reduction        'Bruker-AXS SAINT v6.40'
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SIR97
_diffrn_measured_fraction_theta_full 0.9963
_diffrn_measured_fraction_theta_max 0.9963
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.044
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6930
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.731
_exptl_absorpt_correction_T_max  0.804
_exptl_absorpt_correction_T_min  0.699
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            'red orange'
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rods
_exptl_crystal_F_000             5640.00
_exptl_crystal_size_max          0.447
_exptl_crystal_size_mid          0.373
_exptl_crystal_size_min          0.299
_refine_diff_density_max         0.87
_refine_diff_density_min         -0.46
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.287
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     353
_refine_ls_number_reflns         4808
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0459
_refine_ls_shift/su_max          0.0013
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00022|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0636
_refine_ls_wR_factor_ref         0.0605
_reflns_number_gt                4808
_reflns_number_total             6723
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            ic700775k-file001.cif
_cod_data_source_block           bppati
_cod_original_cell_volume        13182(2)
_cod_original_sg_symbol_H-M      'I 41/a     '
_cod_original_formula_sum        'C28.50 H37 Cl5.50 N3 O Ti '
_cod_database_code               4339921