Pyridine-driven assembly of Zn(ii) and Cd(ii) complexes with 2-furoic acid. The role of water in a structural transformation
Ejarque, Daniel; Sánchez-Férez, Francisco; Félez-Guerrero, Núria; Calvet, Teresa; Font-Bardia, Mercè; Pons, Josefina; CrystEngComm 25 (2023) 2739–2754; doi:10.1039/D3CE00104K

data_7246633
_publ_section_title
;
 Pyridine-driven assembly of Zn(ii) and Cd(ii) complexes with 2-furoic
 acid. The role of water in a structural transformation
;
_journal_issue                   18
_journal_name_full               CrystEngComm
_journal_page_first              2739
_journal_page_last               2754
_journal_paper_doi               10.1039/D3CE00104K
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C44 H36 N8 O16 Zn2'
_chemical_formula_sum            'C44 H36 N8 O16 Zn2'
_chemical_formula_weight         1063.55
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_space_group_name_Hall           '-P 2ybc'
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_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-02-02 deposited with the CCDC.	2023-03-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.307(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
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_cell_measurement_theta_min      2.53
_cell_volume                     2294.4(3)
_computing_cell_refinement       'Bruker SAINT'
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_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         4693
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0863
_refine_ls_R_factor_gt           0.0628
_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^)+(0.0296P)^2^+8.8943P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1158
_refine_ls_wR_factor_ref         0.1243
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_reflns_number_gt                3681
_reflns_number_total             4693
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00104k2.cif
_cod_data_source_block           mo_C20AAB176_0m_a
_cod_depositor_comments
'Adding full bibliography for 7246632--7246636.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7246633
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