Metal complexes with bis(2-pyridyl)diselenoethers: structural chemistry and catalysis
Cargnelutti, Roberta; da Silva, Felipe Dornelles; Abram, Ulrich; Lang, Ernesto Schulz; New J. Chem. 39 (2015) 7948–; doi:10.1039/C5NJ01400J

data_7055032
_publ_section_title
;
 Metal complexes with bis(2-pyridyl)diselenoethers: structural chemistry
 and catalysis
;
_journal_issue                   10
_journal_name_full               'New J. Chem.'
_journal_page_first              7948
_journal_paper_doi               10.1039/C5NJ01400J
_journal_volume                  39
_journal_year                    2015
_chemical_formula_moiety         'C13 H14 Cl2 Co N2 Se2'
_chemical_formula_sum            'C13 H14 Cl2 Co N2 Se2'
_chemical_formula_weight         486.01
_chemical_name_systematic
;
 compound-4
;
_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_block_doi                 10.5517/cc1j3pfr
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-05-28 deposited with the CCDC.
2015-07-28 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 115.735(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.476(2)
_cell_length_b                   8.5749(6)
_cell_length_c                   21.202(2)
_cell_measurement_reflns_used    5187
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.78
_cell_measurement_theta_min      3.19
_cell_volume                     3353.4(6)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'ortep 3'
_computing_publication_material  wingx
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  STOE
_diffrn_measurement_method       'rotation method'
_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  0.1369
_diffrn_reflns_av_sigmaI/netI    0.2051
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            18299
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.19
_exptl_absorpt_coefficient_mu    5.674
_exptl_absorpt_correction_T_max  0.7945
_exptl_absorpt_correction_T_min  0.4232
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
P. Coppens in "Crystallographic Computing" ed F.R Ahmed, S.R. Hall 
and C.P.Huber, Copenhagen, Munksgaard, (1979) pp 255-270
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.925
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.0410
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.585
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.717
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         6569
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.717
_refine_ls_R_factor_all          0.1577
_refine_ls_R_factor_gt           0.0479
_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^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0512
_refine_ls_wR_factor_ref         0.0701
_reflns_number_gt                2758
_reflns_number_total             6569
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c5nj01400j2.cif
_cod_data_source_block           compound-4
_cod_depositor_comments
'Adding full bibliography for 7055029--7055034.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7055032