Selectively catalytic micro- and nanocrystals of metal‒organic framework [Co(4-bpdh)(HIA)]∝
Ye, Jing; Gou, Yongxia; Xu, Zhen-Liang; Xu, Haitao; Journal of Solid State Chemistry 226 (2015) 142–146; doi:10.1016/j.jssc.2014.12.012

data_1561975
_publ_section_title
;
 Selectively catalytic micro- and nanocrystals of metal--organic framework
 [Co(4-bpdh)(HIA)]&#x221D;
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              142
_journal_page_last               146
_journal_paper_doi               10.1016/j.jssc.2014.12.012
_journal_volume                  226
_journal_year                    2015
_chemical_formula_sum            'C22 H26 Co N4 O9'
_chemical_formula_weight         549.40
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_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                 91.811(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.0009(16)
_cell_length_b                   15.472(3)
_cell_length_c                   18.563(3)
_cell_measurement_temperature    296(2)
_cell_volume                     2870.9(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0717
_diffrn_reflns_av_sigmaI/netI    0.0811
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14225
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    0.648
_exptl_absorpt_correction_T_max  0.9500
_exptl_absorpt_correction_T_min  0.8813
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1140
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.947
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       0.0013(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         5077
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.1559
_refine_ls_R_factor_gt           0.1092
_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^)+(0.1857P)^2^+4.6586P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2948
_refine_ls_wR_factor_ref         0.3293
_reflns_number_gt                3222
_reflns_number_total             5077
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2015-226-142.cif
_cod_data_source_block           1
_cod_original_cell_volume        2870.8(8)
_cod_database_code               1561975