Carbon dioxide uptake by [Cu(bpca)]+: synthesis, crystal structure, and magnetic properties of {[Na(H2O)2][Cu2(bpca)2(CO3)(HCO3)]}n [Hbpca = bis(2-pyridylcarbonyl)amide]
da Silva, Rafaela M. R.; Rosa, Iara M. L.; Oliveira, Willian X. C.; Alves, Odivaldo C.; Santos, Evelyn C. S.; Garcia, Flávio; Silva Junior, Henrique C.; Ferreira, Glaucio B.; Guedes, Guilherme P.; do Pim, Walace D.; Julve, Miguel; Marinho, Maria Vanda; New Journal of Chemistry 47 (2023) 1066–1075; doi:10.1039/D2NJ05268G

data_7062134
_publ_section_title
;
 Carbon dioxide uptake by [Cu(bpca)]+: synthesis, crystal structure, and
 magnetic properties of {[Na(H2O)2][Cu2(bpca)2(CO3)(HCO3)]}n [Hbpca =
 bis(2-pyridylcarbonyl)amide]
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1066
_journal_page_last               1075
_journal_paper_doi               10.1039/D2NJ05268G
_journal_volume                  47
_journal_year                    2023
_chemical_formula_sum            'C26 H21 Cu2 N6 Na O12'
_chemical_formula_weight         759.56
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-03-27 deposited with the CCDC.	2022-12-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.924(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.5439(9)
_cell_length_b                   13.3273(6)
_cell_length_c                   13.7634(7)
_cell_measurement_reflns_used    3917
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.4850
_cell_measurement_theta_min      2.9970
_cell_volume                     2816.7(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.42a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.42a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.42a (Rigaku OD, 2019)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    Superflip
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4186
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_av_unetI/netI     0.0691
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.899
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11933
_diffrn_reflns_point_group_measured_fraction_full 0.817
_diffrn_reflns_point_group_measured_fraction_max 0.686
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.377
_diffrn_reflns_theta_min         2.392
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.604
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77936
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.42a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'Dark blue'
_exptl_crystal_density_diffrn    1.791
_exptl_crystal_description       Needle-like
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.309
_exptl_crystal_size_mid          0.116
_exptl_crystal_size_min          0.088
_refine_diff_density_max         0.485
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.094
_refine_ls_abs_structure_details
;
 Flack x determined using 1319 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.003(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         5321
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0376P)^2^+2.7707P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0975
_refine_ls_wR_factor_ref         0.1064
_reflns_Friedel_coverage         0.524
_reflns_Friedel_fraction_full    0.634
_reflns_Friedel_fraction_max     0.472
_reflns_number_gt                4470
_reflns_number_total             5321
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj05268g2.cif
_cod_data_source_block           Rafa2
_cod_depositor_comments          'Adding full bibliography for 7062134.cif.'
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7062134
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              23555