Zn-cycloalkyldicarboxylate 2D-coordination polymers bearing 4,4'-trimethylenebipyridine: crystal structures, solid state CPMAS <sup>13</sup>C NMR structural correlations and luminescence sensing of ethanol.
Jaramillo-García, Jonathan; Sánchez-Mendieta, Víctor; Rosales-Vázquez, Luis D; Morales-Lukie, Raúl A; Martínez-Otero, Diego; German-Acacio, Juan M; Pinzón-Vanegas, Cristian; León-Gómez, Juan Pablo; Dorazco-González, Alejandro; Dalton transactions (Cambridge, England : 2003) 54 (2025) 14763–14778; doi:10.1039/d5dt01490e

data_1575595
_publ_section_title
;
 Zn-cycloalkyldicarboxylate 2D-coordination polymers bearing
 4,4'-trimethylenebipyridine: crystal structures, solid state CPMAS
 <sup>13</sup>C NMR structural correlations and luminescence sensing of
 ethanol.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14763
_journal_page_last               14778
_journal_paper_doi               10.1039/d5dt01490e
_journal_volume                  54
_journal_year                    2025
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C19 H20 N2 O4 Zn, 0.315(H2 O)'
_chemical_formula_sum            'C19 H20.63 N2 O4.31 Zn'
_chemical_formula_weight         411.41
_space_group_crystal_system      orthorhombic
_space_group_IT_number           41
_space_group_name_Hall           'A 2 -2ab'
_space_group_name_H-M_alt        'A e a 2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2025-08-18 deposited with the CCDC.	2025-09-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.6825(3)
_cell_length_b                   18.8344(3)
_cell_length_c                   10.41000(10)
_cell_measurement_reflns_used    9996
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.59
_cell_measurement_theta_min      4.70
_cell_volume                     3663.00(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_av_unetI/netI     0.0155
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            17294
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.047
_diffrn_reflns_theta_min         4.695
_diffrn_source                   'Incoatec ImuS'
_exptl_absorpt_coefficient_mu    2.112
_exptl_absorpt_correction_T_max  0.7535
_exptl_absorpt_correction_T_min  0.6011
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1705
_exptl_crystal_size_max          0.372
_exptl_crystal_size_mid          0.171
_exptl_crystal_size_min          0.115
_refine_diff_density_max         0.384
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.27(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         3415
_refine_ls_number_restraints     1268
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0328
_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^)+(0.0457P)^2^+5.7677P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0877
_refine_ls_wR_factor_ref         0.0879
_reflns_Friedel_coverage         0.888
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                3396
_reflns_number_total             3415
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01490e2.cif
_cod_data_source_block           195SMV17_CCDC1
_cod_depositor_comments
'Adding full bibliography for 1575593--1575595.cif.'
_cod_original_cell_volume        3663.01(9)
_cod_original_sg_symbol_Hall     'A 2 -2ac'
_cod_original_sg_symbol_H-M      'A b a 2'
_cod_database_code               1575595
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.507
_shelx_estimated_absorpt_t_max   0.793
_shelx_res_checksum              18832