Poly[diaqua[μ-1,4-bis(pyridin-4-ylmethyl)piperazine][μ-4-(carboxylatoethyl)benzoato]nickel(II)]
Gaskin, Gabrielle J.; LaDuca, Robert L.; IUCrData 8 (2023) x230788–; doi:10.1107/S2414314623007885

data_1569931
_publ_section_title
;
 Poly[diaqua[\m-1,4-bis(pyridin-4-ylmethyl)piperazine][\m-4-(carboxylatoethyl)benzoato]nickel(II)]
;
_journal_issue                   9
_journal_name_full               IUCrData
_journal_page_first              x230788
_journal_paper_doi               10.1107/S2414314623007885
_journal_volume                  8
_journal_year                    2023
_chemical_formula_iupac          '[Ni (C10 H8 O4) (C16 H20 N4) (H2 O)2]'
_chemical_formula_moiety         'C26 H32 N4 Ni O6'
_chemical_formula_sum            'C26 H32 N4 Ni O6'
_chemical_formula_weight         555.26
_chemical_name_systematic
Poly[diaqua[\m-1,4-bis(pyridin-4-ylmethyl)piperazine][\m-4-(carboxylatoethyl)benzoato]nickel(II)]
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_cell_angle_alpha                90
_cell_angle_beta                 131.754(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.282(3)
_cell_length_b                   16.324(3)
_cell_length_c                   12.698(4)
_cell_measurement_reflns_used    7345
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      25.08
_cell_measurement_theta_min      2.50
_cell_volume                     2672.4(11)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
<i>COSMO</i> (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
<i>CrystalMaker X</i> (Palmer, 2020)
;
_computing_publication_material
;
Olex2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean 8.36
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1176
_diffrn_reflns_av_unetI/netI     0.0762
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            21011
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.438
_diffrn_reflns_theta_min         2.013
_diffrn_source                   'sealed tube'
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.773
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5187
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_description       chunk
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.321
_exptl_crystal_size_mid          0.214
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.464
_refine_diff_density_min         -0.645
_refine_ls_abs_structure_details
;
 Refined as an inversion twin
;
_refine_ls_abs_structure_Flack   0.39(4)
_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     311
_refine_ls_number_reflns         4903
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0571
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0734P)^2^+2.7583P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1352
_refine_ls_wR_factor_ref         0.1489
_reflns_number_gt                3946
_reflns_number_total             4903
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm4194.cif
_cod_data_source_block           I
_cod_original_cell_volume        2672.3(11)
_cod_database_code               1569931
_shelx_estimated_absorpt_t_min   0.790
_shelx_estimated_absorpt_t_max   0.913
_shelx_hkl_checksum              58635
_shelx_res_checksum              5182