Poly[[[μ-1,4-bis(pyridin-4-ylmethyl)piperazine][μ-4-(2-carboxylatoethyl)benzoato]copper(II)] monohydrate], a coordination polymer with twofold interpenetrated cds topology networks
Gaskin, Gabrielle J.; LaDuca, Robert L.; IUCrData 8 (2023) x230855–; doi:10.1107/S2414314623008556

data_1570038
_publ_section_title
;
 Poly[[[\m-1,4-bis(pyridin-4-ylmethyl)piperazine][\m-4-(2-carboxylatoethyl)benzoato]copper(II)]
 monohydrate], a coordination polymer with twofold interpenetrated cds
 topology networks
;
_journal_issue                   10
_journal_name_full               IUCrData
_journal_page_first              x230855
_journal_paper_doi               10.1107/S2414314623008556
_journal_volume                  8
_journal_year                    2023
_chemical_formula_iupac          '[Cu (C10 H8 O4) (C16 H20 N4)], H2 O'
_chemical_formula_moiety         'C26 H28 Cu N4 O4, H2 O'
_chemical_formula_sum            'C26 H30 Cu N4 O5'
_chemical_formula_weight         542.08
_chemical_name_systematic
'Poly[[[\m-1,4-bis(pyridin-4-ylmethyl)piperazine][\m-4-(2-carboxylatoethyl)benzoato]copper(II)] monohydrate]'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_Hall           'F 2 -2d'
_space_group_name_H-M_alt        'F d d 2'
_atom_sites_solution_hydrogens   geom
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   18.402(2)
_cell_length_b                   33.377(4)
_cell_length_c                   17.963(2)
_cell_measurement_reflns_used    6274
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      23.66
_cell_measurement_theta_min      2.42
_cell_volume                     11033(2)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
<i>COSMO</i> (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
Crystal Maker X (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 1.000
_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  0.0604
_diffrn_reflns_av_unetI/netI     0.0605
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21363
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.402
_diffrn_reflns_theta_min         1.698
_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    0.832
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6633
_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    1.305
_exptl_crystal_description       block
_exptl_crystal_F_000             4528
_exptl_crystal_size_max          0.203
_exptl_crystal_size_mid          0.136
_exptl_crystal_size_min          0.118
_refine_diff_density_max         2.092
_refine_diff_density_min         -0.666
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1453 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   0.043(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         5083
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.1247
_refine_ls_R_factor_gt           0.1025
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2709
_refine_ls_wR_factor_ref         0.3024
_reflns_number_gt                3868
_reflns_number_total             5083
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm4198.cif
_cod_data_source_block           I
_cod_original_cell_volume        11032(2)
_cod_database_code               1570038
_shelx_estimated_absorpt_t_min   0.849
_shelx_estimated_absorpt_t_max   0.908
_shelx_hkl_checksum              46611
_shelx_res_checksum              37893