High-Performance Energetic Characteristics and Magnetic Properties of a Three-Dimensional Cobalt(II) Metal-Organic Framework Assembled with Azido and Triazole.
Liu, Xiangyu; Qu, Xiaoni; Zhang, Sheng; Ke, Hongshan; Yang, Qi; Shi, Quan; Wei, Qing; Xie, Gang; Chen, Sanping; Inorganic chemistry 54 (2015) 11520–11525; doi:10.1021/acs.inorgchem.5b02196

data_4346819
_publ_section_title
;
 High-Performance Energetic Characteristics and Magnetic Properties of a
 Three-Dimensional Cobalt(II) Metal-Organic Framework Assembled with Azido
 and Triazole.
;
_journal_issue                   23
_journal_name_full               'Inorganic chemistry'
_journal_page_first              11520
_journal_page_last               11525
_journal_paper_doi               10.1021/acs.inorgchem.5b02196
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C14 H23 Co5 N37'
_chemical_formula_sum            'C14 H23 Co5 N37'
_chemical_formula_weight         1004.34
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.863(3)
_cell_length_b                   15.671(2)
_cell_length_c                   18.036(2)
_cell_measurement_reflns_used    17321
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.26
_cell_volume                     3635.6(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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  0.0245
_diffrn_reflns_av_sigmaI/netI    0.0159
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17321
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    2.305
_exptl_absorpt_correction_T_max  0.7694
_exptl_absorpt_correction_T_min  0.6557
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.835
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2004
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.146
_refine_diff_density_min         -0.658
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         3144
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.235
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0350
_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^)+(0.1000P)^2^+1.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1165
_refine_ls_wR_factor_ref         0.1230
_reflns_number_gt                2761
_reflns_number_total             3144
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b02196_si_002.cif
_cod_data_source_block           070531a
_cod_original_cell_volume        3635.8(10)
_cod_original_sg_symbol_Hall     -P_2ab_2ac
_cod_database_code               4346819