Poly[[[μ3-3-(2-carboxylatophenyl)propionato][μ2-N,N′-(ethane-1,2-diyl)bis(pyridine-4-carboxamide)]copper(II)] monohydrate], a layered coordination polymer with (4,4) topology
Gaskin, Gabrielle J.; LaDuca, Robert L.; IUCrData 8 (2023) x230679–; doi:10.1107/S241431462300679X

data_1569663
_publ_section_title
;
 Poly[[[\m3-3-(2-carboxylatophenyl)propionato][\m2-N,N&#x2032;-(ethane-1,2-diyl)bis(pyridine-4-carboxamide)]copper(II)]
 monohydrate], a layered coordination polymer with (4,4) topology
;
_journal_coeditor_code           BH4076
_journal_issue                   8
_journal_name_full               IUCrData
_journal_page_first              x230679
_journal_paper_doi               10.1107/S241431462300679X
_journal_volume                  8
_journal_year                    2023
_chemical_formula_iupac          '[Cu (C10 H8 O4) (C14 H14 N4 O2)], H2 O'
_chemical_formula_moiety         'C24 H22 Cu N4 O6, H2 O'
_chemical_formula_sum            'C24 H24 Cu N4 O7'
_chemical_formula_weight         544.01
_chemical_name_systematic
'Poly[[[\m~3~-3-(2-carboxylatophenyl)propionato][\m~2~-<i>N</i>,<i>N</i>'-(ethane-1,2-diyl)bis(pyridine-4-carboxamide)]copper(II)] monohydrate]'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_cell_angle_alpha                97.3000(10)
_cell_angle_beta                 94.0450(10)
_cell_angle_gamma                114.1490(10)
_cell_formula_units_Z            2
_cell_length_a                   9.1138(8)
_cell_length_b                   9.4045(8)
_cell_length_c                   14.4758(13)
_cell_measurement_reflns_used    6936
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      25.32
_cell_measurement_theta_min      2.41
_cell_volume                     1112.63(17)
_computing_cell_refinement
;
SAINT v8.34a (Bruker, 2013)
;
_computing_data_collection
;
<i>COSMO</i> v1.61 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT v8.34a (Bruker, 2013)
;
_computing_molecular_graphics
;
<i>CrystalMaker X</i> (Palmer, 2020)
;
_computing_publication_material
;
Olex2 1.3-ac4 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2018/2</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_av_unetI/netI     0.0480
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18015
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.400
_diffrn_reflns_theta_min         1.431
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.038
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6759
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_description       block
_exptl_crystal_F_000             562
_exptl_crystal_size_max          0.148
_exptl_crystal_size_mid          0.129
_exptl_crystal_size_min          0.102
_refine_diff_density_max         0.522
_refine_diff_density_min         -0.303
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     355
_refine_ls_number_reflns         4077
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0386
_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^)+(0.0352P)^2^+0.9143P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0849
_refine_ls_wR_factor_ref         0.0924
_reflns_number_gt                3323
_reflns_number_total             4077
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bh4076.cif
_cod_data_source_block           I
_cod_database_code               1569663
_shelx_estimated_absorpt_t_min   0.861
_shelx_estimated_absorpt_t_max   0.901
_shelx_hkl_checksum              80742
_shelx_res_checksum              29770