A novel class of nickel(II) complexes containing selenium-based bidentate ligands applied in ethylene oligomerization
Dresch, Lucielle Codeim; de Araújo, Bruno Bercini; CASAGRANDE, OSVALDO DE LAZARO; Stieler, Rafael; RSC Adv.  (2016) –; doi:10.1039/C6RA18987C

data_7226947
_publ_section_title
;
 A novel class of nickel(II) complexes containing selenium-based bidentate
 ligands applied in ethylene oligomerization
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA18987C
_journal_year                    2016
_chemical_formula_moiety         'C31  H34  N4 Ni1  Se2  Br2  Cl2'
_chemical_formula_sum            'C31 H34 Br2 Cl2 N4 Ni Se2'
_chemical_formula_weight         909.97
_chemical_properties_physical    Air-sensitive
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc1lh89n
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2016-03-08T13:50:29-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2016-04-15 deposited with the CCDC.
2016-10-27 downloaded from the CCDC.
;
_cell_angle_alpha                67.955(3)
_cell_angle_beta                 89.956(3)
_cell_angle_gamma                83.980(3)
_cell_formula_units_Z            2
_cell_length_a                   7.9476(5)
_cell_length_b                   13.7447(10)
_cell_length_c                   16.6566(13)
_cell_measurement_reflns_used    9942
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.57
_cell_measurement_theta_min      2.52
_cell_measurement_wavelength     0.71073
_cell_volume                     1675.7(2)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2014)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2014)'
_computing_molecular_graphics    'Diamond 3.2i (Crystal Impact, 2014)'
_computing_publication_material  'APEX2 ; Bruker, 2014)'
_computing_structure_refinement  'SHELXL2014/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2014/6 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker X8 APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            42143
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.567
_diffrn_reflns_theta_min         2.521
_diffrn_source                   'sealed ceramic X-ray tube'
_exptl_absorpt_coefficient_mu    5.323
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5442
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   XPREP(Bruker,2014)
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.803
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.214
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.042
_refine_diff_density_max         0.835
_refine_diff_density_min         -0.935
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     379
_refine_ls_number_reflns         10249
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0272
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0261P)^2^+2.4738P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0629
_refine_ls_wR_factor_ref         0.0669
_reflns_number_gt                8609
_reflns_number_total             10249
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ra18987c2.cif
_cod_data_source_block           RSLD058
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 
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_cod_database_code               7226947