Homoleptic Co(II), Ni(II), Cu(II), Zn(II) and Hg(II) complexes of bis-(phenyl)-diisoindol-aza-methene.
Gresser, Roland; Hoyer, Alexander; Hummert, Markus; Hartmann, Horst; Leo, Karl; Riede, Moritz; Dalton transactions (Cambridge, England : 2003) 40 (2011) 3476–3483; doi:10.1039/c0dt01655a

data_7015483
_publ_section_title
;
 Homoleptic Co(II), Ni(II), Cu(II), Zn(II) and Hg(II) complexes of
 bis-(phenyl)-diisoindol-aza-methene.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3476
_journal_page_last               3483
_journal_paper_doi               10.1039/c0dt01655a
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C62.5 H42 Cl2 N6 Zn'
_chemical_formula_weight         1013.29
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                72.130(5)
_cell_angle_beta                 68.380(5)
_cell_angle_gamma                68.570(5)
_cell_formula_units_Z            2
_cell_length_a                   13.239(5)
_cell_length_b                   13.699(5)
_cell_length_c                   16.251(5)
_cell_measurement_reflns_used    513
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      24.32
_cell_measurement_theta_min      4.25
_cell_volume                     2499.5(15)
_computing_cell_refinement       'Dirax/lsq (Duisenberg, 1992)'
_computing_data_collection       'Collect (Nonius BV, 1999)'
_computing_data_reduction        'EvalCCD (Duisenberg et al., 2003)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2004 (Burla et al., 2005)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0799
_diffrn_reflns_av_sigmaI/netI    0.0468
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            90345
_diffrn_reflns_theta_full        27.99
_diffrn_reflns_theta_max         27.99
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    0.646
_exptl_absorpt_correction_T_max  0.9647
_exptl_absorpt_correction_T_min  0.8567
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS V2.10 (Sheldrick,Bruker AXS Inc.,2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1046
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_platon_squeeze_details
;
Platon SQUEEZE proceedure was applied to a highly disordered molecule
of dichloromethane. Although the atoms do not appear in the tables for atomic
coordinates and equivalent isotropic/unisotropic displacement
parameters they are considered in SFAC in order to get the correct
values for MW and density.
;
_refine_diff_density_max         1.023
_refine_diff_density_min         -0.935
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         11995
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_gt           0.0606
_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^)+(0.0721P)^2^+2.9782P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1484
_refine_ls_wR_factor_ref         0.1598
_reflns_number_gt                9347
_reflns_number_total             11995
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01655a.txt
_cod_data_source_block           Zn-Complex
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C62.50 H42 Cl2 N6 Zn'
_cod_database_code               7015483