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_7018502
_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 Co N12 O2, C H4 O '
_chemical_formula_sum            'C29 H40 Co N12 O3'
_chemical_formula_weight         663.65
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 95.9090(17)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   9.9315(15)
_cell_length_b                   10.0025(15)
_cell_length_c                   31.837(5)
_cell_measurement_reflns_used    6159
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     3145.9(8)
_computing_cell_refinement       'CrystalClear (Rigaku, 2007)'
_computing_data_collection       'CrystalClear (Rigaku, 2007)'
_computing_data_reduction        'CrystalStructure (Rigaku, 2007)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'CrystalStructure (Rigaku, 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>, 2005)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.033
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            23054
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.598
_exptl_absorpt_correction_T_max  0.898
_exptl_absorpt_correction_T_min  0.767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1396.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.53
_refine_diff_density_min         -0.53
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     407
_refine_ls_number_reflns         7124
_refine_ls_R_factor_gt           0.0507
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0487P)^2^+2.5345P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1298
_reflns_number_gt                5609
_reflns_number_total             7124
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c2dt12056a.txt
_cod_data_source_block           '[Co(N3)2BPPA]MeOH'
_cod_original_cell_volume        3145.8(8)
_cod_original_formula_sum        'C29 H40 Co N12 O3 '
_cod_database_code               7018502