Naphthalene-1,8-dicarboxylate based zinc coordination polymers: a photophysical study
Guerrero-García, Pablo; Cepeda, Javier; Ortega-Muñoz, Mariano; García, Jose Angel; Navarro, Amparo; Choquesillo-Lazarte, Duane; Rojas, Sara; Diéguez, Antonio Rodríguez; Quesada-Moreno, María Mar; Vitórica-Yrezábal, Iñigo J.; CrystEngComm 26 (2024) 1268–1277; doi:10.1039/D3CE01233F

data_7248051
_publ_section_title
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 Naphthalene-1,8-dicarboxylate based zinc coordination polymers: a
 photophysical study
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              1268
_journal_page_last               1277
_journal_paper_doi               10.1039/D3CE01233F
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C15 H4 N5 O6 Zn, C2 H8 N'
_chemical_formula_sum            'C17 H12 N6 O6 Zn'
_chemical_formula_weight         461.70
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2023-11-21
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2023-12-05 deposited with the CCDC.	2024-01-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.990(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.3657(7)
_cell_length_b                   17.0847(14)
_cell_length_c                   9.5700(8)
_cell_measurement_reflns_used    9188
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.38
_cell_volume                     1767.4(2)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker Apex3, 2019'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0599
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            32089
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.507
_diffrn_reflns_theta_min         2.229
_exptl_absorpt_coefficient_mu    1.443
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6305
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1337 before and 0.0659 after correction.
The Ratio of minimum to maximum transmission is 0.8456.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_description       block
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.539
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         4058
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0303
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0264P)^2^+1.2751P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0725
_refine_ls_wR_factor_ref         0.0785
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3435
_reflns_number_total             4058
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce01233f2.cif
_cod_data_source_block           pg01
_cod_depositor_comments
'Adding full bibliography for 7248050--7248052.cif.'
_cod_database_code               7248051
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.881
_shelx_estimated_absorpt_t_min   0.869
_olex2_refinement_description
;
1. Others
 Sof(O3B)=Sof(O4B)=Sof(C14B)=1-FVAR(1)
 Sof(O3A)=Sof(O4A)=Sof(C14A)=FVAR(1)
2.a Secondary CH2 refined with riding coordinates:
 N6(H6A,H6B)
2.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C11(H11), C3(H3), C4(H4)
2.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C)
;
_shelx_res_checksum              96714
_shelx_hkl_checksum              66843
_olex2_submission_special_instructions 'No special instructions were received'