Tetra-μ~2~-acetato-diacetatodi-μ~3~-hydroxido-tetrakis[piperidinecopper(II)] dihydrate
Klein, Johannes E. M. N.; Thatcher, Robert J.; Whitwood, Adrian C.; Taylor, Richard J. K.; Acta Crystallographica Section C 67 (2011) m108–m110; doi:10.1107/S0108270111007918

data_2018038
_publ_section_title
;
 Tetra-\m~2~-acetato-diacetatodi-\m~3~-hydroxido-tetrakis[piperidinecopper(II)]
 dihydrate
;
_journal_coeditor_code           JZ3201
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m108
_journal_page_last               m110
_journal_paper_doi               10.1107/S0108270111007918
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu4 (C2 H3 O2)6 (O H)2 (C5 H11 N)4], 2H2 O'
_chemical_formula_moiety         'C32 H64 Cu4 N4 O14, 2(H2 O)'
_chemical_formula_sum            'C32 H68 Cu4 N4 O16'
_chemical_formula_weight         1019.06
_chemical_name_systematic
;
Tetra-\m~2~-acetato-diacetatodi-\m~3~-hydroxido-tetrakis[piperidinecopper(II)]
dihydrate
;
_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                 126.9700(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.6024(6)
_cell_length_b                   14.0371(7)
_cell_length_c                   17.2020(9)
_cell_measurement_reflns_used    8995
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      30.01
_cell_measurement_theta_min      2.28
_cell_volume                     2238.3(2)
_computing_cell_refinement       'SMART (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics
'ORTEP32 for Windows (Farrugia, 1998) and Mercury (CCDC, 2010)'
_computing_publication_material  'SHELXTL (Bruker, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0183
_diffrn_reflns_av_sigmaI/netI    0.0131
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            33084
_diffrn_reflns_theta_full        30.02
_diffrn_reflns_theta_max         30.02
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    1.942
_exptl_absorpt_correction_T_max  0.747
_exptl_absorpt_correction_T_min  0.600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Shard
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.837
_refine_diff_density_min         -0.367
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         6505
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0239
_refine_ls_shift/su_max          0.002
_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^+0.7472P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0652
_refine_ls_wR_factor_ref         0.0671
_reflns_number_gt                5935
_reflns_number_total             6505
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jz3201.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2018038
_cod_database_fobs_code          2018038