Di-μ-chlorido-bis({2-[1-(2-pyridylethylimino)ethyl]pyrrolato-κ^3^<i>N</i>,<i>N</i>',<i>N</i>''}copper(II))
Li, Rongqing; Zhao, Pusu; Tang, Guodong; Tang, Xiaoling; Acta Crystallographica Section C 64 (2008) m339–m341; doi:10.1107/S0108270108028783

data_2016800
_publ_section_title
Di-\m-chlorido-bis({2-[1-(2-pyridylethylimino)ethyl]pyrrolato-\k^3^<i>N</i>,<i>N</i>',<i>N</i>''}copper(II))
_journal_coeditor_code           GD3235
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m339
_journal_page_last               m341
_journal_paper_doi               10.1107/S0108270108028783
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cu2 Cl2 (C13 H14 N3)2]'
_chemical_formula_moiety         'C26 H28 Cl2 Cu2 N6'
_chemical_formula_sum            'C26 H28 Cl2 Cu2 N6'
_chemical_formula_weight         622.54
_chemical_name_systematic
;
Bis(\m~2~-chlorido)-bis{2-[1-(2-pyridylethylimino)ethyl]pyrrolato-
\k^3^<i>N</i>,<i>N</i>',<i>N</i>''}dicopper(II)
;
_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           SHELXL97
_cell_angle_alpha                91.973(8)
_cell_angle_beta                 93.386(9)
_cell_angle_gamma                92.464(8)
_cell_formula_units_Z            1
_cell_length_a                   8.122(2)
_cell_length_b                   8.412(3)
_cell_length_c                   9.240(3)
_cell_measurement_reflns_used    2087
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      3.2
_cell_volume                     629.2(3)
_computing_cell_refinement
;
CrystalClear (Molecular Structure Corporation & Rigaku, 2001)
;
_computing_data_collection
;
CrystalClear (Molecular Structure Corporation & Rigaku, 2001)
;
_computing_data_reduction
;
CrystalStructure (Molecular Structure Corporation & Rigaku, 2004)
;
_computing_molecular_graphics    'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      213(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0469
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6145
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         3.22
_exptl_absorpt_coefficient_mu    1.931
_exptl_absorpt_correction_T_max  0.908
_exptl_absorpt_correction_T_min  0.531
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            green-blue
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             318
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.533
_refine_diff_density_min         -0.346
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         2286
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0281P)^2^+0.5114P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0792
_refine_ls_wR_factor_ref         0.0847
_reflns_number_gt                1939
_reflns_number_total             2286
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd3235.cif
_cod_data_source_block           I
_cod_database_code               2016800
_cod_database_fobs_code          2016800