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_7246635
_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         'C17 H15 Cd N O8, C10 H10 Cd O8'
_chemical_formula_sum            'C27 H25 Cd2 N O16'
_chemical_formula_weight         844.28
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_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                 104.276(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.3981(6)
_cell_length_b                   8.4459(3)
_cell_length_c                   15.1806(7)
_cell_measurement_reflns_used    9442
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.72
_cell_measurement_theta_min      2.44
_cell_volume                     1540.52(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX4'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
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_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
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_diffrn_reflns_limit_l_min       -21
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_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.732
_diffrn_reflns_theta_min         2.439
_diffrn_source                   microfocus
_exptl_absorpt_coefficient_mu    1.457
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6472
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.820
_exptl_crystal_description       prism
_exptl_crystal_F_000             836
_exptl_crystal_size_max          0.132
_exptl_crystal_size_mid          0.087
_exptl_crystal_size_min          0.040
_refine_diff_density_max         2.254
_refine_diff_density_min         -1.073
_refine_diff_density_rms         0.094
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.18(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         9453
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0272
_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^)+(0.0303P)^2^+1.8671P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0645
_refine_ls_wR_factor_ref         0.0658
_reflns_Friedel_coverage         0.875
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.980
_reflns_number_gt                9106
_reflns_number_total             9453
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00104k2.cif
_cod_data_source_block           mo_C20AA78A_0m_a
_cod_depositor_comments
'Adding full bibliography for 7246632--7246636.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7246635
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              86264
_shelx_hkl_checksum              2516