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_4339917
_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_sum            'C30 H34 Cl5.5 I3 N3 O U'
_chemical_formula_weight         1266.31
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.259(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.206(3)
_cell_length_b                   19.809(6)
_cell_length_c                   11.727(4)
_cell_measurement_reflns_used    5623
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.73
_cell_measurement_theta_min      3.53
_cell_volume                     2110.7(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.928
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0306
_diffrn_reflns_av_sigmaI/netI    0.0563
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9989
_diffrn_reflns_theta_full        26.19
_diffrn_reflns_theta_max         26.19
_diffrn_reflns_theta_min         3.52
_exptl_absorpt_coefficient_mu    6.413
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.1252
_exptl_absorpt_correction_type   'Empirical, SADABS (multi-scan)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.993
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1175
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.22
_refine_diff_density_max         3.728
_refine_diff_density_min         -1.924
_refine_diff_density_rms         0.260
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.032(12)
_refine_ls_extinction_coef       0.0020(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         5661
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0718
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0571P)^2^+62.6124P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1746
_refine_ls_wR_factor_ref         0.1757
_reflns_number_gt                5386
_reflns_number_total             5661
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic700775k-file003.cif
_cod_data_source_block           adsb12fs
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        2110.6(11)
_cod_original_sg_symbol_H-M      P2(1)
_cod_original_formula_sum        'C30 H34 Cl5.50 I3 N3 O U'
_cod_database_code               4339917