<i>catena</i>-Poly[[diaquacadmium(II)]bis(μ-2,2-dimethylbutanedioato-κ^4^<i>O</i>,<i>O</i>':<i>O</i>'',<i>O</i>''')[diaquacadmium(II)]-μ-1,4-bis(3-pyridylmethyl)piperazine-κ^2^<i>N</i>^3^:<i>N</i>^3'^]
Pochodylo, Amy L.; LaDuca, Robert L.; Acta Crystallographica Section E 66 (2010) m708–; doi:10.1107/S1600536810018799

data_2226224
_publ_section_title
;
 <i>catena</i>-Poly[[diaquacadmium(II)]bis(\m-2,2-dimethylbutanedioato-\k^4^<i>O</i>,<i>O</i>':<i>O</i>'',<i>O</i>''')[diaquacadmium(II)]-\m-1,4-bis(3-pyridylmethyl)piperazine-\k^2^<i>N</i>^3^:<i>N</i>^3'^]
;
_journal_coeditor_code           LH5049
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m708
_journal_paper_doi               10.1107/S1600536810018799
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cd2 (C6 H8 O4)2 (C16 H20 N4) (H2 O)4]'
_chemical_formula_moiety         'C14 H22 Cd N2 O6'
_chemical_formula_sum            'C14 H22 Cd N2 O6'
_chemical_formula_weight         426.74
_chemical_name_systematic
;
<i>catena</i>-Poly[[diaquacadmium(II)]bis(\m-2,2-dimethylbutanedioato-
\k^4^<i>O</i>,<i>O</i>':<i>O</i>'',<i>O</i>''')[diaquacadmium(II)]-\m-
1,4-bis(3-pyridylmethyl)piperazine-\k^2^<i>N</i>^3^:<i>N</i>^3'^]
;
_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                114.461(3)
_cell_angle_beta                 101.274(3)
_cell_angle_gamma                106.687(2)
_cell_formula_units_Z            2
_cell_length_a                   9.275(3)
_cell_length_b                   10.378(3)
_cell_length_c                   10.625(5)
_cell_measurement_reflns_used    12027
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.26
_cell_volume                     831.7(5)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics
;
<i>CrystalMaker</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 1.000
_diffrn_measured_fraction_theta_max 0.998
_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  0.0576
_diffrn_reflns_av_sigmaI/netI    0.0488
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12027
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.26
_diffrn_standards_decay_%        '< 1'
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.344
_exptl_absorpt_correction_T_max  0.8404
_exptl_absorpt_correction_T_min  0.7230
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.645
_refine_diff_density_min         -1.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         3047
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.159
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0352
_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^)+(0.0539P)^2^+0.0373P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0978
_refine_ls_wR_factor_ref         0.0985
_reflns_number_gt                2909
_reflns_number_total             3047
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5049.cif
_cod_data_source_block           I
_cod_original_cell_volume        831.6(5)
_cod_database_code               2226224
_cod_database_fobs_code          2226224