[μ-<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-Tetrakis(2-pyridylmethyl)butane-1,4-diamine]bis[dichloridocopper(II)] trihydrate
Bartholomä, Mark; Cheung, Hoi; Zubieta, Jon; Acta Crystallographica Section E 66 (2010) m1199–m1200; doi:10.1107/S1600536810034501

data_2227765
_publ_section_title
;
 [\m-<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-Tetrakis(2-pyridylmethyl)butane-1,4-diamine]bis[dichloridocopper(II)]
 trihydrate
;
_journal_coeditor_code           LH5107
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1199
_journal_page_last               m1200
_journal_paper_doi               10.1107/S1600536810034501
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cu2 Cl4 (C28 H32 N6)], 3H2 O'
_chemical_formula_moiety         'C28 H32 Cl4 Cu2 N6, 3(H2 O)'
_chemical_formula_sum            'C28 H38 Cl4 Cu2 N6 O3'
_chemical_formula_weight         775.52
_chemical_name_systematic
;
[\m-<i>N</i>,<i>N</i>,<i>N'</i>,<i>N</i>'-Tetrakis(2-pyridylmethyl)butane-
1,4-diamine]bis[dichloridocopper(II)] trihydrate
;
_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                 106.1430(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.4403(5)
_cell_length_b                   10.0230(5)
_cell_length_c                   14.2943(7)
_cell_measurement_reflns_used    5514
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      2.52
_cell_volume                     1574.44(13)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0270
_diffrn_reflns_av_sigmaI/netI    0.0256
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15464
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.85
_diffrn_standards_decay_%        0.001
_exptl_absorpt_coefficient_mu    1.732
_exptl_absorpt_correction_T_max  0.7938
_exptl_absorpt_correction_T_min  0.6620
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.758
_refine_diff_density_min         -0.494
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.245
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         3906
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.245
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0529
_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^)+(0.0448P)^2^+3.8247P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1236
_refine_ls_wR_factor_ref         0.1247
_reflns_number_gt                3746
_reflns_number_total             3906
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5107.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-08-07
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2227765
_cod_database_fobs_code          2227765