Towards a potential 4,4′-(1,2,4,5-tetrazine-3,6-diyl) dibenzoic spacer to construct metal‒organic frameworks
Calahorro, Antonio J.; Fernández, Belén; García-Gallarín, Celeste; Melguizo, Manuel; Fairen-Jimenez, David; Zaragoza, Guillermo; Salinas-Castillo, Alfonso; Gómez-Ruiz, Santiago; Rodríguez-Diéguez, Antonio; New J. Chem. 39 (2015) 6453–; doi:10.1039/C5NJ00524H

data_7054931
_publ_section_title
;
 Towards a potential 4,4&#x2032;-(1,2,4,5-tetrazine-3,6-diyl) dibenzoic
 spacer to construct metal--organic frameworks
;
_journal_issue                   8
_journal_name_full               'New J. Chem.'
_journal_page_first              6453
_journal_paper_doi               10.1039/C5NJ00524H
_journal_volume                  39
_journal_year                    2015
_chemical_formula_moiety         'C16  H9  N4  O4  K1'
_chemical_formula_sum            'C16 H9 K N4 O4'
_chemical_formula_weight         360.37
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   mixed
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2015-04-21T13:24:38-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2015-04-28 deposited with the CCDC.
2015-06-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.680(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.9700(10)
_cell_length_b                   6.7380(12)
_cell_length_c                   34.500(6)
_cell_measurement_reflns_used    1788
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      55.29
_cell_measurement_theta_min      2.57
_cell_measurement_wavelength     1.54178
_cell_volume                     1383.2(4)
_computing_cell_refinement       'APPEX2 (BRUKER AXS, 2005)'
_computing_data_collection       'APPEX2 (BRUKER AXS, 2005)'
_computing_data_reduction        'APPEX2 (BRUKER AXS, 2005)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR97 (Giacovazzo et al, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            2558
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        55.293
_diffrn_reflns_theta_max         55.293
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_coefficient_mu    3.688
_exptl_absorpt_correction_T_max  0.751
_exptl_absorpt_correction_T_min  0.582
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.731
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.296
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.09
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     117
_refine_ls_number_reflns         854
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0413
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0339P)^2^+3.7908P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0972
_refine_ls_wR_factor_ref         0.1006
_reflns_number_gt                765
_reflns_number_total             854
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5nj00524h2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7054930--7054931.cif.'
_cod_original_cell_volume        1383.1(4)
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               7054931
_shelx_estimated_absorpt_t_min   0.526
_shelx_estimated_absorpt_t_max   0.897