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_7248052
_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         'C16 H7 N10 O7 Zn2, 2(H2 O), C2 H8 N'
_chemical_formula_sum            'C18 H19 N11 O9 Zn2'
_chemical_formula_weight         664.18
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_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                110.770(2)
_cell_angle_beta                 92.200(2)
_cell_angle_gamma                91.272(2)
_cell_formula_units_Z            4
_cell_length_a                   8.7045(3)
_cell_length_b                   15.5177(5)
_cell_length_c                   18.7098(6)
_cell_measurement_reflns_used    4084
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      65.17
_cell_measurement_theta_min      3.05
_cell_volume                     2359.49(14)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.2427
_diffrn_reflns_av_unetI/netI     0.1800
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            43035
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        66.594
_diffrn_reflns_theta_max         66.594
_diffrn_reflns_theta_min         2.529
_exptl_absorpt_coefficient_mu    3.196
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.5300
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1236 before and 0.1021 after correction.
The Ratio of minimum to maximum transmission is 0.7040.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.870
_exptl_crystal_description       plank
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.847
_refine_diff_density_min         -0.888
_refine_diff_density_rms         0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     732
_refine_ls_number_reflns         8292
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1970
_refine_ls_R_factor_gt           0.1002
_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^)+(0.1581P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2424
_refine_ls_wR_factor_ref         0.3087
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3868
_reflns_number_total             8292
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce01233f2.cif
_cod_data_source_block           1_a
_cod_depositor_comments
'Adding full bibliography for 7248050--7248052.cif.'
_cod_database_code               7248052
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.939
_shelx_estimated_absorpt_t_min   0.831
_olex2_refinement_description
;
1.a Riding coordinates:
 N5(H5A,H5B), O2W(H2WA,H2WB), O4W(H4WA,H4WB)
1.b Free rotating group:
 O1W(H1WA,H1WB), O3W(H3WA,H3WB)
1.c Rotating group:
 N10(H10A,H10B)
1.d Secondary CH2 refined with riding coordinates:
 N4C(H4CA,H4CB), N1C(H1CA,H1CB)
1.e Aromatic/amide H refined with riding coordinates:
 O5(H5), O10(H10), C3(H3), C9(H9), C24(H24), C18(H18), C23(H23), C4(H4),
 C8(H8), C19(H19)
1.f Idealised Me refined as rotating group:
 C6C(H6CA,H6CB,H6CC), C3C(H3CA,H3CB,H3CC), C5C(H5CA,H5CB,H5CC), C2C(H2CA,H2CB,
 H2CC)
;
_shelx_res_checksum              67865
_shelx_hkl_checksum              34799
_olex2_submission_special_instructions 'No special instructions were received'