First Examples of Metal-Organic Frameworks with the Novel 3,3'-(1,2,4,5-Tetrazine-3,6-diyl)dibenzoic Spacer. Luminescence and Adsorption Properties
Antonio J. Calahorro; Antonio Peñas-Sanjuan; Manuel Melguizo; David Fairen-Jiménez; Guillermo Zaragoza; Belén Fernández; Alfonso Salinas-Castillo; Antonio Rodríguez-Diéguez; Inorganic Chemistry 52 (2013) 546–548; doi:10.1021/ic302318j

data_4333623
_publ_contact_author_address
;
Departamento de Qu\'imica Inorg\'anica, Facultad de Ciencias,
c/ Severo Ochoa s/n, 18071 Granada, Spain
;
_publ_contact_author_email       antonio5@ugr.es
_publ_contact_author_fax         '34 958 248526'
_publ_contact_author_name        'Antonio Rodr\'iquez-Di\'eguez'
_publ_contact_author_phone       '34 958 243236'
_publ_section_title
;
 First Examples of Metal-Organic Frameworks with the Novel
 3,3'-(1,2,4,5-Tetrazine-3,6-diyl)dibenzoic Spacer. Luminescence and
 Adsorption Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              546
_journal_page_last               548
_journal_paper_doi               10.1021/ic302318j
_journal_volume                  52
_journal_year                    2013
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C16 H10 N4 O5 Zn'
_chemical_formula_sum            'C16 H10 N4 O5 Zn'
_chemical_formula_weight         403.67
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2012-07-20T11:35:22-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90.015(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.247(4)
_cell_length_b                   6.814(4)
_cell_length_c                   29.631(17)
_cell_measurement_reflns_used    1068
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.62
_cell_measurement_theta_min      2.75
_cell_measurement_wavelength     0.71073
_cell_volume                     1463.2(14)
_computing_cell_refinement       'BRUKER Smart'
_computing_data_collection       'BRUKER Smart'
_computing_data_reduction        'BRUKER Saint'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Giacovazzo et al, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'Smart-CCD-1000 BRUKER'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.1007
_diffrn_reflns_av_unetI/netI     0.0715
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            16529
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    1.72
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.8916
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.832
_exptl_crystal_description       prism
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.739
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     242
_refine_ls_number_reflns         2675
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.02
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0495
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0516P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0992
_refine_ls_wR_factor_ref         0.1113
_reflns_number_gt                2088
_reflns_number_total             2675
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic302318j_si_001_3.cif
_cod_data_source_block           Compound2
_cod_original_cell_volume        1463.3(15)
_cod_database_code               4333623