Tetrakis[μ~3~-2-(piperidin-1-yl)ethanolato]tetrakis[chloridocopper(II)]
Luo, Mei; Huang, Yong-Hua; Zhang, Jing-Cheng; Acta Crystallographica Section E 70 (2014) m194–; doi:10.1107/S1600536814009052

data_2239510
_publ_section_title
;
 Tetrakis[\m~3~-2-(piperidin-1-yl)ethanolato]tetrakis[chloridocopper(II)]
;
_journal_coeditor_code           XU5784
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m194
_journal_paper_doi               10.1107/S1600536814009052
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Cu4 (C7 H14 N O)4 Cl4]'
_chemical_formula_moiety         'C28 H56 Cl4 Cu4 N4 O4'
_chemical_formula_sum            'C28 H56 Cl4 Cu4 N4 O4'
_chemical_formula_weight         908.72
_chemical_name_systematic
;
Tetrakis[\m~3~-2-(piperidin-1-yl)ethanolato]tetrakis[chloridocopper(II)]
;
_space_group_IT_number           92
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.9016(2)
_cell_length_b                   13.9016(2)
_cell_length_c                   38.8340(9)
_cell_measurement_reflns_used    9940
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      68.8
_cell_measurement_theta_min      3.9
_cell_volume                     7504.8(2)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0655
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            66705
_diffrn_reflns_theta_full        69.70
_diffrn_reflns_theta_max         69.697
_diffrn_reflns_theta_min         3.377
_exptl_absorpt_coefficient_mu    5.469
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.5694
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_description       prism
_exptl_crystal_F_000             3744
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.930
_refine_diff_density_min         -0.806
_refine_ls_abs_structure_details 'Flack (1983), 2913 Friedel pairs'
_refine_ls_abs_structure_Flack   0.18(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         6976
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.165
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0683
_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^)+(0.0407P)^2^+55.9102P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1786
_refine_ls_wR_factor_ref         0.1819
_reflns_number_gt                6547
_reflns_number_total             6976
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            xu5784sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        7504.8(3)
_cod_database_code               2239510
_cod_database_fobs_code          2239510
_shelx_hkl_checksum              74176
_shelx_res_checksum              40536
_shelxl_version_number           .2013