Synthesis and characterization of tetrahedral and square planar Bis(iminopyrrolyl) complexes of cobalt(II).
Carabineiro, Sónia A; Silva, Leonel C.; Gomes, Pedro T.; Pereira, Laura C. J.; Veiros, Luís F; Pascu, Sofia I.; Duarte, M. Teresa; Namorado, Sónia; Henriques, Rui T.; Inorganic chemistry 46 (2007) 6880–6890; doi:10.1021/ic062125w

data_4339867
_publ_section_title
;
 Synthesis and characterization of tetrahedral and square planar
 Bis(iminopyrrolyl) complexes of cobalt(II).
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6880
_journal_page_last               6890
_journal_paper_doi               10.1021/ic062125w
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C34 H42 Co N4'
_chemical_formula_weight         565.64
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                84.472(9)
_cell_angle_beta                 80.667(10)
_cell_angle_gamma                80.271(8)
_cell_formula_units_Z            4
_cell_length_a                   10.952(3)
_cell_length_b                   16.279(5)
_cell_length_c                   18.283(4)
_cell_measurement_temperature    100(2)
_cell_volume                     3162.3(15)
_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    'SHELXS-97 (Sheldrick,1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.931
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1347
_diffrn_reflns_av_sigmaI/netI    0.1752
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15647
_diffrn_reflns_theta_full        19.90
_diffrn_reflns_theta_max         19.90
_diffrn_reflns_theta_min         1.91
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.570
_exptl_absorpt_correction_T_max  0.9452
_exptl_absorpt_correction_T_min  0.8945
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1204
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.906
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         5439
_refine_ls_number_restraints     85
_refine_ls_restrained_S_all      0.911
_refine_ls_R_factor_all          0.1761
_refine_ls_R_factor_gt           0.0770
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1108P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1713
_refine_ls_wR_factor_ref         0.2077
_reflns_number_gt                2765
_reflns_number_total             5439
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic062125w-file003.cif
_cod_data_source_block           compound_3e_(ptgsonia92)
_cod_original_cell_volume        3162.3(14)
_cod_database_code               4339867