Conformational flexibility and role of aromatic–aromatic interactions in the crystal packing of the coordination compounds of some novel quadridentate Schiff bases
Pulkkinen, Juha T.; Laatikainen, Reino; Ahlgrén, Markku J.; Peräkylä, Mikael; Vepsäläinen, Jouko J.; Journal of the Chemical Society, Perkin Transactions 2  (2000) 777–; doi:10.1039/a908101a

data_7203923
_publ_section_title
;
 Conformational flexibility and role of aromatic--aromatic interactions
 in the crystal packing of the coordination compounds of some novel
 quadridentate Schiff bases
;
_journal_issue                   4
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 2'
_journal_page_first              777
_journal_paper_doi               10.1039/a908101a
_journal_year                    2000
_chemical_formula_sum            'C41 H39 N3 Ni O2'
_chemical_formula_weight         664.46
_chemical_name_systematic
;
N,N'-Ethylenebis(1,5-diphenyl-2,5-pentanedioneiminato)nickel(II)
pyridine solvate
;
_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                75.32(2)
_cell_angle_beta                 88.28(2)
_cell_angle_gamma                88.59(2)
_cell_formula_units_Z            2
_cell_length_a                   10.1650(10)
_cell_length_b                   11.118(2)
_cell_length_c                   15.414(2)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      4.07
_cell_volume                     1684.1(4)
_computing_cell_refinement       'Denzo, Scalepack'
_computing_data_collection       'KCD, Nonius'
_computing_data_reduction        'Denzo, Scalepack'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_sigmaI/netI    0.2064
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11465
_diffrn_reflns_theta_full        26.35
_diffrn_reflns_theta_max         26.35
_diffrn_reflns_theta_min         4.07
_exptl_absorpt_coefficient_mu    0.616
_exptl_crystal_colour            'red brown'
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             700
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.217
_refine_diff_density_min         -0.234
_refine_diff_density_rms         0.035
_refine_ls_extinction_coef       0.0042(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.505
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         6746
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.505
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0298
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0592
_refine_ls_wR_factor_ref         0.0630
_reflns_number_gt                2501
_reflns_number_total             6746
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            a908101a.txt
_cod_data_source_block           Structure_6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               7203923