Analysis of the contribution of the π-acidity of the s-tetrazine ring in the crystal packing of coordination polymers
Seth, Piya; Bauzá, Antonio; Frontera, Antonio; Massera, Chiara; Gamez, Patrick; Ghosh, Ashutosh; CrystEngComm 15 (2013) 3031–; doi:10.1039/c3ce00058c

data_7210679
_publ_section_title
;
 Analysis of the contribution of the \p-acidity of the s-tetrazine ring in
 the crystal packing of coordination polymers
;
_journal_issue                   15
_journal_name_full               CrystEngComm
_journal_page_first              3031
_journal_paper_doi               10.1039/c3ce00058c
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C66 H46 Mn3 N12 O12'
_chemical_formula_weight         1363.97
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                85.864(5)
_cell_angle_beta                 67.811(5)
_cell_angle_gamma                74.415(5)
_cell_formula_units_Z            1
_cell_length_a                   11.336(5)
_cell_length_b                   12.249(5)
_cell_length_c                   13.784(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1706.1(12)
_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  'Platon99 (Spek, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.905
_diffrn_measured_fraction_theta_max 0.905
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0578
_diffrn_reflns_av_sigmaI/netI    0.1314
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6255
_diffrn_reflns_theta_full        22.67
_diffrn_reflns_theta_max         22.67
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    0.614
_exptl_absorpt_correction_T_max  0.9443
_exptl_absorpt_correction_T_min  0.9232
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             697.0
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.903
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         4141
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.903
_refine_ls_R_factor_all          0.1196
_refine_ls_R_factor_gt           0.0581
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0733P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1360
_refine_ls_wR_factor_ref         0.1639
_reflns_number_gt                2126
_reflns_number_total             4141
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce00058c.txt
_cod_data_source_block           agps25_0m
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7210679