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_1575594
_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 H22 N2 O5 Zn'
_chemical_formula_sum            'C19 H22 N2 O5 Zn'
_chemical_formula_weight         423.75
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2023-04-27 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            4
_cell_length_a                   35.0661(7)
_cell_length_b                   7.7202(2)
_cell_length_c                   6.98590(10)
_cell_measurement_reflns_used    9420
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.80
_cell_measurement_theta_min      5.05
_cell_volume                     1891.20(7)
_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 0.993
_diffrn_measured_fraction_theta_max 0.989
_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  0.0349
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            13542
_diffrn_reflns_point_group_measured_fraction_full 0.813
_diffrn_reflns_point_group_measured_fraction_max 0.803
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         71.791
_diffrn_reflns_theta_min         2.520
_diffrn_source                   'Incoatec ImuS'
_exptl_absorpt_coefficient_mu    2.089
_exptl_absorpt_correction_T_max  0.7535
_exptl_absorpt_correction_T_min  0.5125
_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    1.488
_exptl_crystal_description       Plate
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.481
_exptl_crystal_size_mid          0.104
_exptl_crystal_size_min          0.095
_refine_diff_density_max         0.810
_refine_diff_density_min         -0.689
_refine_diff_density_rms         0.121
_refine_ls_abs_structure_details
; 
 Flack x determined using 877 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -1.84(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         2981
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0569
_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^)+(0.0993P)^2^+6.0758P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1640
_refine_ls_wR_factor_ref         0.1656
_reflns_Friedel_coverage         0.494
_reflns_Friedel_fraction_full    0.598
_reflns_Friedel_fraction_max     0.582
_reflns_number_gt                2878
_reflns_number_total             2981
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01490e2.cif
_cod_data_source_block           202SMV17
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 1575593--1575595.cif.
;
_cod_database_code               1575594
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.433
_shelx_estimated_absorpt_t_max   0.826
_shelx_res_checksum              52362