A 2D Cu(ii) coordination polymer constructed with 2,5-pyridinedicarboxylic acid linker: synthesis, structural analysis and its selective transformation into Cu and CuO nanoparticles
Karmakar, Gourab; Tyagi, Adish; Wadawale, A. P.; Chauhan, Rohit Singh; Vats, Bal Govind; New Journal of Chemistry 47 (2023) 14297–14305; doi:10.1039/D3NJ01906C

data_7062529
_publ_section_title
;
 A 2D Cu(ii) coordination polymer constructed with
 2,5-pyridinedicarboxylic acid linker: synthesis, structural analysis and
 its selective transformation into Cu and CuO nanoparticles
;
_journal_issue                   30
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              14297
_journal_page_last               14305
_journal_paper_doi               10.1039/D3NJ01906C
_journal_volume                  47
_journal_year                    2023
_chemical_formula_sum            'C7 H5 Cu N O5'
_chemical_formula_weight         246.66
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2023-03-21 deposited with the CCDC.	2023-06-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.6865(5)
_cell_length_b                   20.4883(7)
_cell_length_c                   6.3886(3)
_cell_measurement_reflns_used    6559
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      30.1770
_cell_measurement_theta_min      3.4660
_cell_volume                     1529.66(11)
_computing_cell_refinement       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Ortep 3 for windows'
_computing_publication_material  'WinGX 2021.3'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.871
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -77.00  67.00   0.40    8.00    --   -4.99   0.00 120.00  360
  2  \w    -23.00  21.00   0.40    8.00    --    5.30 -99.00 -30.00  110
  3  \w    -23.00  29.00   0.40    8.00    --   -4.99 -99.00-180.00  130
  4  \w    -76.00  10.00   0.40    8.00    --   -4.99 -57.00 -90.00  215
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0437652000
_diffrn_orient_matrix_UB_12      -0.0553794000
_diffrn_orient_matrix_UB_13      -0.0037588000
_diffrn_orient_matrix_UB_21      0.0180898000
_diffrn_orient_matrix_UB_22      0.0028422000
_diffrn_orient_matrix_UB_23      -0.0341303000
_diffrn_orient_matrix_UB_31      0.1004119000
_diffrn_orient_matrix_UB_32      -0.0246404000
_diffrn_orient_matrix_UB_33      0.0044944000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1013
_diffrn_reflns_av_unetI/netI     0.0730
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.871
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            16020
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.871
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.046
_diffrn_reflns_theta_min         3.455
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.848
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57329
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.57a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.142
_exptl_crystal_description       plate
_exptl_crystal_F_000             984
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Methanol'
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.501
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     135
_refine_ls_number_reflns         2132
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0332
_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^)+(0.0426P)^2^+0.8269P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0810
_refine_ls_wR_factor_ref         0.0859
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1708
_reflns_number_total             2132
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj01906c2.cif
_cod_data_source_block           GK-Cu-PDC-MOF-MO-1
_cod_depositor_comments          'Adding full bibliography for 7062529.cif.'
_cod_database_code               7062529
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.764
_shelx_estimated_absorpt_t_max   0.945
_oxdiff_exptl_absorpt_empirical_full_min 0.554
_oxdiff_exptl_absorpt_empirical_full_max 1.330
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_oxdiff_digest_frames
;
015fb283d6d085bb6416686d5ad9dc67fa00025f0cf
;
_diffrn_oxdiff_digest_hkl
;
01d0ad23bfbc48ee198ba6b9c4141b75f87853
;
_shelx_res_checksum              4248