Structures and properties of 6-aryl substituted tris(2-pyridylmethyl)amine transition metal complexes
He, Zhicong; Craig, Donald C.; Colbran, Stephen B.; Journal of the Chemical Society, Dalton Transactions  (2002) 4224–; doi:10.1039/b207406k

data_7012100
_publ_section_title
;
 Structures and properties of 6-aryl substituted
 tris(2-pyridylmethyl)amine transition metal complexes
;
_journal_issue                   22
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4224
_journal_paper_doi               10.1039/b207406k
_journal_year                    2002
_chemical_formula_moiety
'C26 H26 Cl N4 Ni O2 1+,Cl 1-,2.5(H2 O),0.5(C H4 O)'
_chemical_formula_sum            'C26.5 H33 Cl2 N4 Ni O5'
_chemical_formula_weight         617.2
_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_type_scat_source
'International Tables for X-ray Crystallography, Vol. IV'
_cell_angle_alpha                107.78(3)
_cell_angle_beta                 92.45(4)
_cell_angle_gamma                95.74(3)
_cell_formula_units_Z            2
_cell_length_a                   9.830(6)
_cell_length_b                   12.202(7)
_cell_length_c                   12.865(8)
_cell_measurement_reflns_used    11
_cell_measurement_temperature    294
_cell_measurement_theta_max      14
_cell_measurement_theta_min      12
_cell_volume                     1457.6(15)
_diffrn_measurement_device_type  'Nonius CAD-4'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.014
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4527
_diffrn_reflns_theta_max         23
_diffrn_standards_decay_%        15
_diffrn_standards_interval_time  30min
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.892
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(DeMeulenaer & Tompa, 1965)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.41
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelipiped
_exptl_crystal_F_000             644.0
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.74
_refine_diff_density_min         -0.47
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.90
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     213
_refine_ls_number_reflns         2945
_refine_ls_R_factor_gt           0.052
_refine_ls_shift/su_max          0.007
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0004F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.063
_reflns_number_gt                2945
_reflns_number_total             4293
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b207406k.txt
_cod_data_source_block           '[Ni2Cl2(L)2]Cl2.MeOH'
_cod_original_cell_volume        1458(1)
_cod_database_code               7012100