Synthesis and characterization of cobalt(ii) complexes with tripodal polypyridine ligand bearing pivalamide groups. Selective formation of six- and seven-coordinate cobalt(ii) complexes.
Matsumoto, Jun; Suzuki, Tatsuya; Kajita, Yuji; Masuda, Hideki; Dalton transactions (Cambridge, England : 2003) 41 (2012) 4107–4117; doi:10.1039/c2dt12056a

data_7018497
_publ_section_title
;
 Synthesis and characterization of cobalt(ii) complexes with tripodal
 polypyridine ligand bearing pivalamide groups. Selective formation of
 six- and seven-coordinate cobalt(ii) complexes.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4107
_journal_page_last               4117
_journal_paper_doi               10.1039/c2dt12056a
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C28 H36 Cl2 Co N6 O2, C H4 O '
_chemical_formula_sum            'C29 H40 Cl2 Co N6 O3'
_chemical_formula_weight         650.51
_space_group_IT_number           31
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      31
_symmetry_space_group_name_Hall  'P 2ac -2'
_symmetry_space_group_name_H-M   'P m n 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   16.4879(4)
_cell_length_b                   9.9059(2)
_cell_length_c                   9.4630(2)
_cell_measurement_reflns_used    4897
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.21
_cell_volume                     1545.57(6)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        'CrystalStructure (Rigaku, 2007)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0194
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            11964
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.769
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             682.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.280
_refine_diff_density_min         -0.150
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881. 1484 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.527(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     207
_refine_ls_number_reflns         3421
_refine_ls_number_restraints     1
_refine_ls_R_factor_gt           0.0224
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0316P)^2^+0.1444P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0553
_reflns_number_gt                3344
_reflns_number_total             3421
_reflns_threshold_expression     F>2.0\s(F)
_cod_data_source_file            c2dt12056a.txt
_cod_data_source_block           '[CoCl2(BPPA)](MeOH)'
_cod_original_formula_sum        'C29 H40 Cl2 Co N6 O3 '
_cod_database_code               7018497