<i>catena</i>-Poly[[[(dimethylmalonato-κ^2^<i>O</i>:<i>O</i>')(perchlorato-κ<i>O</i>)copper(II)]-μ-bis(3-pyridylmethyl)piperazinediium-κ^2^<i>N</i>^1'^:<i>N</i>^4'^] perchlorate dihydrate]
Farnum, Gregory A.; LaDuca, Robert L.; Acta Crystallographica Section E 64 (2008) m1524–; doi:10.1107/S1600536808036490

data_2220274
_publ_section_title
;<i>catena</i>-Poly[[[(dimethylmalonato-\k^2^<i>O</i>:<i>O</i>')(perchlorato-\k<i>O</i>)copper(II)]-\m-bis(3-pyridylmethyl)piperazinediium-\k^2^<i>N</i>^1'^:<i>N</i>^4'^]
 perchlorate dihydrate]
;
_journal_coeditor_code           LH2730
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1524
_journal_paper_doi               10.1107/S1600536808036490
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac
'[Cu (C5 H6 O4) (Cl O4) (C16 H22 N4)] Cl O4, 2H2 O'
_chemical_formula_moiety         'C21 H28 Cl Cu N4 O8 +, Cl O4 -, 2(H2 O)'
_chemical_formula_sum            'C21 H32 Cl2 Cu N4 O14'
_chemical_formula_weight         698.95
_chemical_name_systematic
;
<i>catena</i>-Poly[[[(dimethylmalonato-\k^2^<i>O</i>:<i>O</i>')(perchlorato-
\k<i>O</i>)copper(II)]-\m-bis(3-pyridylmethyl)piperazinediium-
\k^2^<i>N</i>^1'^:<i>N</i>^4'^] perchlorate dihydrate]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                86.950(2)
_cell_angle_beta                 82.634(2)
_cell_angle_gamma                84.638(2)
_cell_formula_units_Z            2
_cell_length_a                   9.6284(15)
_cell_length_b                   10.5140(16)
_cell_length_c                   14.061(2)
_cell_measurement_reflns_used    14378
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      1.46
_cell_volume                     1404.3(4)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
;
<i>Crystal Maker</i> (Palmer, 2007)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measurement_device_type  'Bruker SMART 1K'
_diffrn_measurement_method       \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  0.0351
_diffrn_reflns_av_sigmaI/netI    0.0519
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14378
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         1.46
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.044
_exptl_absorpt_correction_T_max  0.8591
_exptl_absorpt_correction_T_min  0.6802
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             722
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.568
_refine_diff_density_min         -0.439
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         6309
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0401
_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^)+(0.0402P)^2^+1.0163P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0914
_refine_ls_wR_factor_ref         0.0992
_reflns_number_gt                4904
_reflns_number_total             6309
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2730.cif
_cod_data_source_block           I
_cod_database_code               2220274
_cod_database_fobs_code          2220274