A new self-penetrating amine-decorated microporous metal–organic framework: Crystal structure, adsorption selectivity, and luminescence properties
Shi, Zheng-Hai; Zhang, Li; Yu, Hai-Yan; Inorganic Chemistry Communications 54 (2015) 77–80; doi:10.1016/j.inoche.2015.02.017

data_4350824
_publ_section_title
;
 A new self-penetrating amine-decorated microporous metal--organic
 framework: Crystal structure, adsorption selectivity, and luminescence
 properties
;
_journal_name_full               'Inorganic Chemistry Communications'
_journal_page_first              77
_journal_page_last               80
_journal_paper_doi               10.1016/j.inoche.2015.02.017
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C12 H14 Cd N5 O3'
_chemical_formula_weight         388.68
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.189(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   36.417(17)
_cell_length_b                   9.831(5)
_cell_length_c                   10.995(5)
_cell_measurement_reflns_used    7373
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.455
_cell_measurement_theta_min      2.711
_cell_volume                     3780(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0445
_diffrn_reflns_av_sigmaI/netI    0.0429
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            19176
_diffrn_reflns_theta_full        28.61
_diffrn_reflns_theta_max         28.61
_diffrn_reflns_theta_min         1.16
_exptl_absorpt_coefficient_mu    1.169
_exptl_absorpt_correction_T_max  0.7999
_exptl_absorpt_correction_T_min  0.7206
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         3.065
_refine_diff_density_min         -2.635
_refine_diff_density_rms         0.629
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.184
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         4805
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.184
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0614
_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^)+(0.1311P)^2^+23.8374P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1997
_refine_ls_wR_factor_ref         0.2262
_reflns_number_gt                3929
_reflns_number_total             4805
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            inc05889-mmc1.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4350824