Two- and three-dimensional packing diagrams of M(salophen) complexes
Räisänen, Minna T.; Nieger, Martin; Slawin, Alexandra M. Z.; Leskelä, Markku; Repo, Timo; CrystEngComm 13 (2011) 4701–; doi:10.1039/c0ce00926a

data_7206154
_publ_section_title
;
 Two- and three-dimensional packing diagrams of M(salophen) complexes
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              4701
_journal_paper_doi               10.1039/c0ce00926a
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C40 H54 N2 Ni O4'
_chemical_formula_sum            'C40 H54 N2 Ni O4'
_chemical_formula_weight         685.56
_chemical_name_common
N,N'-(o-phenylene)bis(4-decyloxysalicylideneiminato)nickel(ii)
_chemical_name_systematic
;
N,N'-(o-phenylene)bis(4-decyloxysalicylideneiminato)nickel(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.754(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.940(6)
_cell_length_b                   5.532(2)
_cell_length_c                   42.014(2)
_cell_measurement_reflns_used    6324
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      25.34
_cell_measurement_theta_min      2.73
_cell_volume                     3472.1(19)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  'confocal optic'
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1545
_diffrn_reflns_av_sigmaI/netI    0.1092
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            31410
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         2.73
_exptl_absorpt_coefficient_mu    0.603
_exptl_absorpt_correction_T_max  0.9940
_exptl_absorpt_correction_T_min  0.8889
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.739
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.257
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         6324
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.257
_refine_ls_R_factor_all          0.1352
_refine_ls_R_factor_gt           0.1134
_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^)+(0.0388P)^2^+14.4996P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2199
_refine_ls_wR_factor_ref         0.2304
_reflns_number_gt                5335
_reflns_number_total             6324
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00926a.txt
_cod_data_source_block           mrmb2
_cod_original_cell_volume        3472(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7206154