[μ-<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-Tetrakis(2-pyridylmethyl)pentane-1,5-diamine]bis[dichloridocopper(II)] sesquihydrate
Bartholomä, Mark; Cheung, Hoi; Darling, Kari; Zubieta, Jon; Acta Crystallographica Section E 66 (2010) m1201–m1202; doi:10.1107/S1600536810034513

data_2227767
_publ_section_title
;
 [\m-<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-Tetrakis(2-pyridylmethyl)pentane-1,5-diamine]bis[dichloridocopper(II)]
 sesquihydrate
;
_journal_coeditor_code           LH5109
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1201
_journal_page_last               m1202
_journal_paper_doi               10.1107/S1600536810034513
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cu2 Cl4 (C29 H34 N6)], 1.5H2 O'
_chemical_formula_moiety         'C29 H34 Cl4 Cu2 N6, 1.5(H2 O)'
_chemical_formula_sum            'C29 H37 Cl4 Cu2 N6 O1.5'
_chemical_formula_weight         762.55
_chemical_name_systematic
;
[\m-<i>N</i>,<i>N</i>,<i>N'</i>,<i>N</i>'-Tetrakis(2-pyridylmethyl)pentane-
1,5-diamine]bis[dichloridocopper(II)] sesquihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.919(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.2003(13)
_cell_length_b                   14.3700(16)
_cell_length_c                   27.688(4)
_cell_measurement_reflns_used    6480
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      56.052
_cell_measurement_theta_min      5.282
_cell_volume                     3231.6(8)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 1999)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0504
_diffrn_reflns_av_sigmaI/netI    0.0440
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            31227
_diffrn_reflns_theta_full        28.12
_diffrn_reflns_theta_max         28.12
_diffrn_reflns_theta_min         1.60
_diffrn_standards_decay_%        0.001
_exptl_absorpt_coefficient_mu    1.683
_exptl_absorpt_correction_T_max  0.8236
_exptl_absorpt_correction_T_min  0.7085
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       neeldes
_exptl_crystal_F_000             1564
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.809
_refine_diff_density_min         -0.672
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.402
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     404
_refine_ls_number_reflns         7827
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.402
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0789
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0289P)^2^+16.2006P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1545
_refine_ls_wR_factor_ref         0.1560
_reflns_number_gt                7421
_reflns_number_total             7827
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5109.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2227767
_cod_database_fobs_code          2227767