[μ-<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-Tetrakis(pyridin-2-ylmethyl)butane-1,4-diamine]bis[(dimethanol-κ<i>O</i>)(perchlorato-κ<i>O</i>)copper(II)] bis(perchlorate)
Zhu, Xian-Hong; Li, Peng; Chen, Xiao-Wei; Ke, Wen-Shan; Chen, Fei; Zhang, Hua-Xin; IUCrData 1 (2016) x160344–; doi:10.1107/S2414314616003448

data_1542729
_publ_section_title
;
 [\m-<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-Tetrakis(pyridin-2-ylmethyl)butane-1,4-diamine]bis[(dimethanol-\k<i>O</i>)(perchlorato-\k<i>O</i>)copper(II)]
 bis(perchlorate)
;
_journal_coeditor_code           BT4002
_journal_issue                   3
_journal_name_full               IUCrData
_journal_page_first              x160344
_journal_paper_doi               10.1107/S2414314616003448
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac
'[Cu2 (Cl O4)2 (C28 H32 N6) (C H4 O)4] (Cl O4)2'
_chemical_formula_moiety         '(C32 H48  Cl2 Cu2 N6 O12 2+), 2(Cl O4 -)'
_chemical_formula_sum            'C32 H48 Cl4 Cu2 N6 O20'
_chemical_formula_weight         1105.64
_chemical_name_common            Cu-tpbn
_chemical_name_systematic
;[\m-<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-Tetrakis(pyridin-2-ylmethyl)butane-1,4-diamine]bis[(dimethanol-\k<i>O</i>)(perchlorato-\k<i>O</i>)copper(II)]
bis(perchlorate)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 92.858(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.262(6)
_cell_length_b                   9.355(4)
_cell_length_c                   15.832(6)
_cell_measurement_reflns_used    10866
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.53
_cell_volume                     2257.6(16)
_computing_cell_refinement
;
SAINT (Siemens, 1996)
;
_computing_data_collection
;
SMART (Siemens, 1996)
;
_computing_data_reduction
;
SAINT (Siemens, 1996)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10866
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         2.530
_exptl_absorpt_coefficient_mu    1.261
_exptl_absorpt_correction_T_max  0.884
_exptl_absorpt_correction_T_min  0.833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick,1996)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.960
_refine_diff_density_min         -0.508
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         4092
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0398
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0693P)^2^+2.3032P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1148
_refine_ls_wR_factor_ref         0.1193
_reflns_number_gt                3585
_reflns_number_total             4092
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bt4002sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 1542729.cif.'
_cod_database_code               1542729
_cod_database_fobs_code          1542729
_shelx_estimated_absorpt_t_min   0.833
_shelx_estimated_absorpt_t_max   0.884
_shelx_hkl_checksum              45648
_shelx_res_checksum              80740