Selective adsorption in two porous triazolate‒oxalate-bridged antiferromagnetic metal-azolate frameworks obtained via in situ decarboxylation of 3-amino-1,2,4-triazole-5-carboxylic acid
Hou, Juan-Juan; Xu, Xia; Jiang, Ning; Wu, Ya-Qin; Zhang, Xian-Ming; Journal of Solid State Chemistry 223 (2015) 73–78; doi:10.1016/j.jssc.2014.06.016

data_1562096
_publ_section_title
;
 Selective adsorption in two porous triazolate--oxalate-bridged
 antiferromagnetic metal-azolate frameworks obtained via in situ
 decarboxylation of 3-amino-1,2,4-triazole-5-carboxylic acid
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              73
_journal_page_last               78
_journal_paper_doi               10.1016/j.jssc.2014.06.016
_journal_volume                  223
_journal_year                    2015
_chemical_formula_sum            'C10 H11 Cu3 N12 O9.5'
_chemical_formula_weight         641.93
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 100.852(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.2384(6)
_cell_length_b                   14.8696(13)
_cell_length_c                   16.6683(8)
_cell_measurement_temperature    293(2)
_cell_volume                     2735.6(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0527
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2939
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         2.74
_exptl_absorpt_coefficient_mu    2.362
_exptl_absorpt_correction_T_max  0.9114
_exptl_absorpt_correction_T_min  0.7183
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1212
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.474
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2939
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0365
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0491P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0989
_refine_ls_wR_factor_ref         0.1057
_reflns_number_gt                2147
_reflns_number_total             2939
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2015-223-73.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C10 H11 Cu3 N12 O9.50'
_cod_database_code               1562096