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_4339918
_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 Br2 N3 O V, (C H2 Cl2)'
_chemical_formula_sum            'C28 H36 Br2 Cl2 N3 O V'
_chemical_formula_weight         712.27
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             'Tue Mar 20 14:26:05 2007'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 93.260(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.1303(7)
_cell_length_b                   27.550(2)
_cell_length_c                   12.3044(9)
_cell_measurement_reflns_used    4038
_cell_measurement_temperature    120.2
_cell_measurement_theta_max      26.1
_cell_measurement_theta_min      3.2
_cell_volume                     3090.0(4)
_computing_cell_refinement       'Bruker-AXS SAINT v6.40'
_computing_data_collection       'Bruker-AXS SMART v5.054'
_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 0.9339
_diffrn_measured_fraction_theta_max 0.9339
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5918
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.113
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             1440.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.90
_refine_diff_density_min         -0.79
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     334
_refine_ls_number_reflns         3998
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          0.0025
_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         0.0570
_refine_ls_wR_factor_ref         0.0530
_reflns_number_gt                3998
_reflns_number_total             5918
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            ic700775k-file008.cif
_cod_data_source_block           wacv1
_cod_original_sg_symbol_H-M      'P 21/n     '
_cod_original_formula_sum        'C28 H36 Br2 Cl2 N3 O V '
_cod_database_code               4339918