Poly[[diaqua[μ-1,4-bis(pyridin-4-ylmethyl)piperazine-κ^2^<i>N</i>:<i>N</i>']{μ-2,2'-[(1,4-phenylene)bis(oxy)]diacetato-κ^2^<i>O</i>:<i>O</i>'}cobalt(II)] pentahydrate]
Sample, Alexander D.; LaDuca, Robert L.; Acta Crystallographica Section E 70 (2014) m198–m199; doi:10.1107/S1600536814008745

data_2239517
_publ_section_title
;
 Poly[[diaqua[\m-1,4-bis(pyridin-4-ylmethyl)piperazine-\k^2^<i>N</i>:<i>N</i>']{\m-2,2'-[(1,4-phenylene)bis(oxy)]diacetato-\k^2^<i>O</i>:<i>O</i>'}cobalt(II)]
 pentahydrate]
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m198
_journal_page_last               m199
_journal_paper_doi               10.1107/S1600536814008745
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac
'[Co (C10 H8 O6) (C16 H20 N4) (H2 O)2], 5H2 O'
_chemical_formula_moiety         'C26 H32 Co N4 O8, 5(H2 O)'
_chemical_formula_sum            'C26 H42 Co N4 O13'
_chemical_formula_weight         677.57
_chemical_name_systematic
'Poly[[diaqua[\m-1,4-bis(pyridin-4-ylmethyl)piperazine-\k^2^<i>N</i>:<i>N</i>']{\m-2,2'-[(1,4-phenylene)bis(oxy)]diacetato-\k^2^<i>O</i>:<i>O</i>'}cobalt(II)] pentahydrate]'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
;
Olex2 1.2
(compiled 2013.11.15 svn.r2834 for OlexSys, GUI svn.r4715)
;
_cell_angle_alpha                87.175(2)
_cell_angle_beta                 78.856(2)
_cell_angle_gamma                81.474(2)
_cell_formula_units_Z            1
_cell_length_a                   5.7727(8)
_cell_length_b                   10.3421(15)
_cell_length_c                   13.1675(19)
_cell_measurement_reflns_used    2300
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.040
_cell_measurement_theta_min      2.514
_cell_volume                     762.60(19)
_computing_cell_refinement       'SAINT (Bruker, 2012)'
_computing_data_collection       'APEX2 (Bruker, 2012)'
_computing_data_reduction        'SAINT (Bruker, 2012)'
_computing_molecular_graphics    'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_publication_material  'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            13385
_diffrn_reflns_theta_full        25.38
_diffrn_reflns_theta_max         25.38
_diffrn_reflns_theta_min         1.99
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.634
_exptl_absorpt_correction_T_max  0.745210
_exptl_absorpt_correction_T_min  0.675597
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(TWINABS; Sheldrick, 2003)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             357
_exptl_crystal_size_max          0.186
_exptl_crystal_size_mid          0.165
_exptl_crystal_size_min          0.049
_platon_squeeze_details
;
5 H2O in voids, 20.6% of unit cell volume
;
_refine_diff_density_max         0.711
_refine_diff_density_min         -0.886
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         2786
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.1397
_refine_ls_R_factor_gt           0.0925
_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^)+(0.0164P)^2^+9.3000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2018
_refine_ls_wR_factor_ref         0.2280
_reflns_number_gt                2032
_reflns_number_total             2786
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk5308sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        762.61(19)
_cod_database_code               2239517
_cod_database_fobs_code          2239517