(1,3-Dimethylimidazolidine-2-selone-κ<i>Se</i>)bis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')copper(II) bis(perchlorate) and bis(2,2'-bipyridyl-κ^2^<i>N</i>,<i>N</i>')(imidazolidine-2-thione-κ<i>S</i>)copper(II) bis(perchlorate)
Blake, Alexander J.; Lippolis, Vito; Pivetta, Tiziana; Verani, Gaetano; Acta Crystallographica Section C 63 (2007) m364–m367; doi:10.1107/S0108270107026753

data_2016106
_publ_section_title
;(1,3-Dimethylimidazolidine-2-selone-\k<i>Se</i>)bis(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')copper(II)
 bis(perchlorate) and
 bis(2,2'-bipyridyl-\k^2^<i>N</i>,<i>N</i>')(imidazolidine-2-thione-\k<i>S</i>)copper(II)
 bis(perchlorate)
;
_journal_coeditor_code           SK3135
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m364
_journal_page_last               m367
_journal_paper_doi               10.1107/S0108270107026753
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (C12 H8 N2)2 (C5 H10 N2 Se)] (Cl O4)2'
_chemical_formula_moiety         'C29 H26 Cu N6 Se 2+, 2(Cl O4 -)'
_chemical_formula_sum            'C29 H26 Cl2 Cu N6 O8 Se'
_chemical_formula_weight         799.96
_chemical_name_systematic
;
(Dimethylimidazolidine-2-selone-\k<i>Se</i>)bis(1,10-phenanthroline-
\k^2^<i>N</i>,<i>N</i>')copper(II) bis(perchlorate)
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens
'included in calculated positions, except for N-Me (found from delta-F)'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'enCIFer editing of SHELXL97 CIF output'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.606(6)
_cell_length_b                   12.155(2)
_cell_length_c                   22.120(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      13.9
_cell_measurement_theta_min      12.5
_cell_volume                     3120.5(18)
_computing_cell_refinement       STADI4
_computing_data_collection       'STADI4 (Stoe & Cie, 1996)'
_computing_data_reduction        'X-RED (Stoe & Cie, 1996)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>,  2006)'
_computing_publication_material
;
enCIFer (Allen <i>et al.</i>,  2004),
PLATON (Spek, 2003) and
publCIF (Westrip, 2007)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'Stoe Stadi-4 four-circle'
_diffrn_measurement_method       omega/theta
_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  0.052
_diffrn_reflns_av_sigmaI/netI    0.087
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -2
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3878
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         2.54
_diffrn_standards_decay_%        'random variation +-5'
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.099
_exptl_absorpt_correction_T_max  0.830
_exptl_absorpt_correction_T_min  0.700
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-RED; Stoe & Cie, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             1612
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.80
_refine_diff_density_min         -0.67
_refine_ls_abs_structure_details 'Flack (1983), 780 Friedel pairs'
_refine_ls_abs_structure_Flack   0.41(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.23
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         3511
_refine_ls_number_restraints     147
_refine_ls_restrained_S_all      1.21
_refine_ls_R_factor_all          0.118
_refine_ls_R_factor_gt           0.0735
_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^)+24.56P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.119
_refine_ls_wR_factor_ref         0.144
_reflns_number_gt                2621
_reflns_number_total             3511
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3135.cif
_cod_data_source_block           I
_cod_database_code               2016106
_cod_database_fobs_code          2016106