Synthesis, characterization and coordination properties of bis(alkyl)selenosalen ligands.
Panda, Snigdha; Krishna, G. Rama; Reddy, C. Malla; Zade, Sanjio S.; Dalton transactions (Cambridge, England : 2003) 40 (2011) 6684–6690; doi:10.1039/c1dt10114e

data_7016059
_publ_section_title
;
 Synthesis, characterization and coordination properties of
 bis(alkyl)selenosalen ligands.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6684
_journal_page_last               6690
_journal_paper_doi               10.1039/c1dt10114e
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C36 H56 N2 Se2 '
_chemical_formula_sum            'C36 H56 N2 Se2'
_chemical_formula_weight         674.75
_chemical_melting_point          335.5
_chemical_name_common
N,N'-bis((2-decylseleno)phenylmethylene)-1,2-ethanediamine
_chemical_name_systematic
;
N,N'-bis[(2-decylseleno)phenylmethylene]-1,2-ethanediamine
;
_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                96.012(2)
_cell_angle_beta                 91.398(2)
_cell_angle_gamma                98.086(2)
_cell_formula_units_Z            1
_cell_length_a                   4.8148(2)
_cell_length_b                   7.2403(2)
_cell_length_c                   24.6213(8)
_cell_measurement_reflns_used    8580
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.87
_cell_measurement_theta_min      2.50
_cell_volume                     844.44(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker Kappa APEX-II CCD DUO'
_diffrn_measurement_method       '\ f and \ w scans'
_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  0.0400
_diffrn_reflns_av_sigmaI/netI    0.0466
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            10775
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         0.83
_exptl_absorpt_coefficient_mu    2.215
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.999
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Multiscan absorption correction'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             354
_exptl_crystal_size_max          0.006
_exptl_crystal_size_mid          0.0002
_exptl_crystal_size_min          0.00012
_refine_diff_density_max         0.527
_refine_diff_density_min         -0.643
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.815
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         3692
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.815
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0285
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0881
_refine_ls_wR_factor_ref         0.0959
_reflns_number_gt                3436
_reflns_number_total             3692
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10114e.txt
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P-1 '
_cod_original_formula_sum        'C36 H56 N2 Se2 '
_cod_database_code               7016059