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_7054930
_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_compound_source        'synthesis as described'
_chemical_formula_moiety         'C16 H10 N4 O4, 2(C2 H6 O S)'
_chemical_formula_sum            'C20 H22 N4 O6 S2'
_chemical_formula_weight         478.56
_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   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             2015-04-21T12:48:24-00:00
_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                 90.069(18)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.315(4)
_cell_length_b                   7.088(4)
_cell_length_c                   20.776(13)
_cell_measurement_reflns_used    344
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      17.95
_cell_measurement_theta_min      4
_cell_measurement_wavelength     0.71073
_cell_volume                     1077.2(11)
_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 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'BRUKER APPEX-II CCD'
_diffrn_measurement_method       'omega and phi 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  0.1038
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4536
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 1
_diffrn_reflns_theta_full        19.774
_diffrn_reflns_theta_max         19.774
_diffrn_reflns_theta_min         0.98
_exptl_absorpt_coefficient_mu    0.294
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.7641
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER TWINABS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.496
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     151
_refine_ls_number_reflns         974
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.01
_refine_ls_R_factor_all          0.0866
_refine_ls_R_factor_gt           0.0602
_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^)+(0.0932P)^2^+0.1030P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1379
_refine_ls_wR_factor_ref         0.1532
_reflns_number_gt                752
_reflns_number_total             974
_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        1077.3(11)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7054930
_shelx_estimated_absorpt_t_min   0.907
_shelx_estimated_absorpt_t_max   0.994