Towards correlating dimensionality and topology in luminescent MOFs based on terephthalato and bispyridyl-like ligands.
Cepeda, Javier; Pérez-Yáñez, Sonia; García, Jose Ángel; Rojas, Sara; Rodríguez-Diéguez, Antonio; Dalton transactions (Cambridge, England : 2003) 50 (2021) 9269–9282; doi:10.1039/d1dt01204e

data_7707478
_publ_section_title
;
 Towards correlating dimensionality and topology in luminescent MOFs based
 on terephthalato and bispyridyl-like ligands.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9269
_journal_page_last               9282
_journal_paper_doi               10.1039/d1dt01204e
_journal_volume                  50
_journal_year                    2021
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C13 H13 N5 O6 Zn'
_chemical_formula_structural     'C13 H13 N5 O6 Zn'
_chemical_formula_sum            'C13 H13 N5 O6 Zn'
_chemical_formula_weight         400.66
_chemical_name_systematic
Poly[(mu4-1,4-benzenedicarboxylato-kO:kO':kO'':kO''')(mu-3,6-bis(4-pyridyl)-1,2,4,5-tetrazine)bis(dimethylformamide)bis(nitrato-k2O,O')dizinc(II)]
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-05-21 deposited with the CCDC.	2021-05-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.705(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.0270(5)
_cell_length_b                   10.4796(3)
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_cell_measurement_reflns_used    5690
_cell_measurement_temperature    150(2)
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_cell_volume                     1485.48(8)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Ortep-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
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_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, Atlas'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'micro-focus sealed X-ray tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       18
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_diffrn_reflns_theta_max         74.727
_diffrn_reflns_theta_min         4.688
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
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_exptl_absorpt_coefficient_mu    2.735
_exptl_absorpt_correction_T_max  0.744
_exptl_absorpt_correction_T_min  0.586
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS, Program for Empirical Adsorption Correction, 
Institute for Inorganic Chemistry, University of Gottingen: Germany, 
1996Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
;
_exptl_crystal_colour            'light red'
_exptl_crystal_density_diffrn    1.791
_exptl_crystal_density_method    none
_exptl_crystal_description       'hexagonal plate'
_exptl_crystal_F_000             816
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Dimethylformamide'
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.900
_refine_diff_density_min         -1.302
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.474
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     132
_refine_ls_number_reflns         1587
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.511
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0466
_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^)+(0.0450P)^2^+2.8259P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1201
_refine_ls_wR_factor_ref         0.1232
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1453
_reflns_number_total             1587
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt01204e2.cif
_cod_data_source_block           1-Zn
_cod_depositor_comments
'Adding full bibliography for 7707478--7707479.cif.'
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               7707478
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              11116
_shelx_hkl_checksum              9404