Poly[[aqua[μ-1,4-bis(3-pyridylmethyl)piperazine-κ^2^<i>N</i>:<i>N</i>'](μ-isophthalato-κ^2^<i>O</i>^1^:<i>O</i>^3^)copper(II)]
Gandolfo, Chaun M.; LaDuca, Robert L.; Acta Crystallographica Section E 66 (2010) m318–; doi:10.1107/S160053681000632X

data_2225336
_publ_section_title
Poly[[aqua[\m-1,4-bis(3-pyridylmethyl)piperazine-\k^2^<i>N</i>:<i>N</i>'](\m-isophthalato-\k^2^<i>O</i>^1^:<i>O</i>^3^)copper(II)]
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m318
_journal_paper_doi               10.1107/S160053681000632X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cu (C8 H4 O4) (C16 H20 N4) (H2 O)]'
_chemical_formula_moiety         'C24 H26 Cu N4 O5'
_chemical_formula_sum            'C24 H26 Cu N4 O5'
_chemical_formula_weight         514.03
_chemical_name_systematic
;
Poly[[aqua[\m-1,4-bis(3-pyridylmethyl)piperazine-
\k^2^<i>N</i>:<i>N</i>'](\m-isophthalato-
\k^2^<i>O</i>^1^:<i>O</i>^3^)copper(II)]
;
_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                86.8220(10)
_cell_angle_beta                 84.2100(10)
_cell_angle_gamma                80.7710(10)
_cell_formula_units_Z            2
_cell_length_a                   6.9122(4)
_cell_length_b                   10.0328(5)
_cell_length_c                   16.7456(9)
_cell_measurement_reflns_used    4141
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.31
_cell_measurement_theta_min      1.22
_cell_volume                     1139.49(11)
_computing_cell_refinement       'SAINT  (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT  (Bruker, 2006)'
_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 0.994
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       \w-\f
_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  0.0767
_diffrn_reflns_av_sigmaI/netI    0.0649
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            31818
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.31
_diffrn_reflns_theta_min         1.22
_diffrn_standards_decay_%        '< 1'
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.003
_exptl_absorpt_correction_T_max  0.8496
_exptl_absorpt_correction_T_min  0.7293
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(TWINABS; Sheldrick, 2003)'
_exptl_crystal_colour            blue-green
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             534
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.438
_refine_diff_density_min         -0.564
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         4141
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.156
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0431
_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^)+(0.0380P)^2^+0.3004P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1146
_refine_ls_wR_factor_ref         0.1171
_reflns_number_gt                3681
_reflns_number_total             4141
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ng2734.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2225336
_cod_database_fobs_code          2225336