Crystal structure and characterization of a new one-dimensional copper(II) coordination polymer containing a 4-amino-benzoic acid ligand.
Gogia, Alisha; Novikov, Egor M.; Guzei, Ilia A.; Fonari, Marina S.; Timofeeva, Tatiana V.; Acta crystallographica. Section E, Crystallographic communications 80 (2024) 330–334; doi:10.1107/S2056989024001336

data_2023043
_publ_section_title
;
 Crystal structure and characterization of a new one-dimensional
 copper(II) coordination polymer containing a 4-amino-benzoic acid ligand.
;
_journal_coeditor_code           ZV2032
_journal_issue                   'Pt 3'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              330
_journal_page_last               334
_journal_paper_doi               10.1107/S2056989024001336
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          '[Cu (C7 H4 N O2)2 (H2 O)], H2 O'
_chemical_formula_moiety         'C14 H14 Cu N2 O5, H2 O'
_chemical_formula_sum            'C14 H16 Cu N2 O6'
_chemical_formula_weight         371.83
_chemical_name_systematic
'<i>catena</i>-Poly[[[aquacopper(II)]-bis(\m-4-aminobenzoato)-\k^2^<i>N</i>:<i>O</i>;\k^2^<i>O</i>:<i>N</i>] monohydrate]'
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_cell_angle_alpha                90
_cell_angle_beta                 90.05(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.9143(14)
_cell_length_b                   6.2111(12)
_cell_length_c                   17.169(3)
_cell_measurement_reflns_used    2372
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      2.95
_cell_volume                     737.3(2)
_computing_cell_refinement
;
SAINT-Plus V8.40B (Bruker, 2020)
;
_computing_data_collection
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APEX2 Ver. 2019.11-0 (Bruker, 2019)
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SAINT-Plus V8.40B (Bruker, 2020)
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OLEX2 (Dolomanov <i>et al.</i>,  2009)
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OLEX2 (Dolomanov <i>et al.</i>,  2009)
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_computing_structure_refinement
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SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
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<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
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;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            'clear dark green'
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.288
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_reflns         1477
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0329
_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^)+(0.0395P)^2^+0.5003P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0838
_refine_ls_wR_factor_ref         0.0865
_reflns_number_gt                1311
_reflns_number_total             1477
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zv2032sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2023043.cif.'
_cod_original_cell_volume        737.3(3)
_cod_database_code               2023043
_cod_database_fobs_code          2023043
_shelx_estimated_absorpt_t_min   0.659
_shelx_estimated_absorpt_t_max   0.752
_shelx_hkl_checksum              68973
_shelx_res_checksum              85143