Poly[diaqua[μ2-1,4-bis(pyridin-3-ylmethyl)piperazine][μ2-4-(2-carboxylatoethyl)benzoato]cobalt(II)]
Ezenyilimba, Frederick C.; LaDuca, Robert L.; IUCrData 9 (2024) x241225–; doi:10.1107/S2414314624012252

data_1573540
_publ_contact_author             'LaDuca, Robert L.'
_publ_section_title
;
 Poly[diaqua[\m2-1,4-bis(pyridin-3-ylmethyl)piperazine][\m2-4-(2-carboxylatoethyl)benzoato]cobalt(II)]
;
_journal_coeditor_code           PK4046
_journal_issue                   12
_journal_name_full               IUCrData
_journal_page_first              x241225
_journal_paper_doi               10.1107/S2414314624012252
_journal_volume                  9
_journal_year                    2024
_chemical_formula_iupac          '[Co (C10 H8 O4) (C16 H20 N4) (H2 O1)2]'
_chemical_formula_moiety         'C26 H32 Co N4 O6'
_chemical_formula_sum            'C26 H32 Co N4 O6'
_chemical_formula_weight         555.48
_chemical_name_systematic
Poly[diaqua[\m~2~-1,4-bis(pyridin-3-ylmethyl)piperazine][\m~2~-4-(2-carboxylatoethyl)benzoato]cobalt(II)]
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 92.06(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.792(5)
_cell_length_b                   11.674(7)
_cell_length_c                   24.976(14)
_cell_measurement_reflns_used    3606
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.19
_cell_measurement_theta_min      2.39
_cell_volume                     2562(3)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2014)
;
_computing_data_collection
;
<i>COSMO</i> (Bruker, 2009)
;
_computing_data_reduction
;
<i>SAINT</i> (Bruker, 2014)
;
_computing_molecular_graphics
;
<i>CrystalMaker X</i> (Palmer, 2020)
;
_computing_publication_material
;
<i>CrystalMaker X</i> (Palmer, 2020)
;
_computing_structure_refinement
;
<i>SHELXL</i> (Sheldrick, 2015b) and
<i>Olex2</i> (Dolomanov <i>et al.</i>, 2009)
;
_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 0.998
_diffrn_measured_fraction_theta_max 0.996
_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  0.1008
_diffrn_reflns_av_unetI/netI     0.0930
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            18006
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.317
_diffrn_reflns_theta_min         1.632
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.719
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6189
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_description       block
_exptl_crystal_F_000             1164
_exptl_crystal_size_max          0.148
_exptl_crystal_size_mid          0.138
_exptl_crystal_size_min          0.102
_refine_diff_density_max         0.816
_refine_diff_density_min         -0.319
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         4662
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1128
_refine_ls_R_factor_gt           0.0639
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0562P)^2^+1.8770P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1238
_refine_ls_wR_factor_ref         0.1427
_reflns_number_gt                2979
_reflns_number_total             4662
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            pk4046.cif
_cod_data_source_block           I
_cod_original_cell_volume        2562(2)
_cod_database_code               1573540
_shelx_estimated_absorpt_t_min   0.901
_shelx_estimated_absorpt_t_max   0.930
_shelx_hkl_checksum              76572
_shelx_res_checksum              44254