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_7055031
_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         'C26 H28 Cl2 Cu N4 Se4'
_chemical_formula_sum            'C26 H28 Cl2 Cu N4 Se4'
_chemical_formula_weight         846.83
_chemical_name_systematic
;
 compound-3
;
_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
_audit_update_record
;
2015-05-28 deposited with the CCDC.
2015-07-28 downloaded from the CCDC.
;
_cell_angle_alpha                87.058(9)
_cell_angle_beta                 81.017(9)
_cell_angle_gamma                62.798(8)
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_cell_measurement_temperature    200(2)
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_cell_measurement_theta_min      4.83
_cell_volume                     738.35(16)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
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_computing_molecular_graphics    'ortep 3'
_computing_publication_material  wingx
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
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_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
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_exptl_absorpt_correction_T_min  0.1893
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_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
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_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0357
_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^)+(0.1123P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c5nj01400j2.cif
_cod_data_source_block           compound-3
_cod_depositor_comments
'Adding full bibliography for 7055029--7055034.cif.'
_cod_original_cell_volume        738.35(14)
_cod_database_code               7055031
_audit_block_doi                 10.5517/cc1j3pdq