Poly[[(μ-aqua)[μ4-4-(carboxylatomethyl)benzoato]cobalt(II)] hemi[1,4-bis(pyridin-4-ylmethyl)piperazine] hemihydrate]
Gaskin, Gabrielle J.; LaDuca, Robert L.; IUCrData 8 (2023) x230648–; doi:10.1107/S241431462300648X

data_1569591
_publ_section_title
;
 Poly[[(\m-aqua)[\m4-4-(carboxylatomethyl)benzoato]cobalt(II)]
 hemi[1,4-bis(pyridin-4-ylmethyl)piperazine] hemihydrate]
;
_journal_coeditor_code           BT4140
_journal_issue                   7
_journal_name_full               IUCrData
_journal_page_first              x230648
_journal_paper_doi               10.1107/S241431462300648X
_journal_volume                  8
_journal_year                    2023
_chemical_formula_iupac
'[Co (C9 H6 O4) (H2 O)], 0.5C16 H20 N4, 0.5H2 O'
_chemical_formula_moiety         'C18 H16 Co2 O10, C16 H20 N4, H2 O'
_chemical_formula_sum            'C34 H38 Co2 N4 O11'
_chemical_formula_weight         796.54
_chemical_name_systematic
;
Poly[[(\m-aqua)[\m~4~-4-(carboxylatomethyl)benzoato]cobalt(II)]
hemi[1,4-bis(pyridin-4-ylmethyl)piperazine] hemihydrate]
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_cell_angle_alpha                90
_cell_angle_beta                 105.536(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.036(6)
_cell_length_b                   6.3093(13)
_cell_length_c                   20.653(5)
_cell_measurement_reflns_used    3416
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      25.402
_cell_measurement_theta_min      2.047
_cell_volume                     3394.2(13)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
COSMO (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015)
;
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean 8.36
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0440
_diffrn_reflns_av_unetI/netI     0.0490
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            8691
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.402
_diffrn_reflns_theta_min         2.047
_diffrn_source                   'sealed tube'
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.045
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6693
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_description       block
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.141
_exptl_crystal_size_min          0.091
_refine_diff_density_max         0.650
_refine_diff_density_min         -0.658
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         3089
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0414
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0475P)^2^+5.8489P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1007
_refine_ls_wR_factor_ref         0.1133
_reflns_number_gt                2334
_reflns_number_total             3089
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bt4140.cif
_cod_data_source_block           I
_cod_database_code               1569591
_shelx_hkl_checksum              63840
_shelx_res_checksum              79482