A porous copper-organic framework with intersecting channels and gas adsorption properties
Xue, zhenzhen; Zhang, Di; Pan, Jie; Han, Song-De; Li, Jinhua; Wang, Guo-Ming; Dalton Trans.  (2017) –; doi:10.1039/C7DT03339G

data_7044294
_publ_section_title
;
 A porous copper-organic framework with intersecting channels and gas
 adsorption properties
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT03339G
_journal_year                    2017
_chemical_formula_sum            'C28 H20 Cu6 I2 N4 O20 S0'
_chemical_formula_weight         1367.52
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-08-02 deposited with the CCDC.
2017-09-19 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.5020(2)
_cell_length_b                   18.5020(2)
_cell_length_c                   20.9217(6)
_cell_measurement_reflns_used    4180
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.1050
_cell_measurement_theta_min      4.2040
_cell_volume                     7162.0(2)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0202
_diffrn_reflns_av_sigmaI/netI    0.0151
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            7659
_diffrn_reflns_theta_full        70.23
_diffrn_reflns_theta_max         70.23
_diffrn_reflns_theta_min         3.38
_exptl_absorpt_coefficient_mu    9.133
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65466
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2624
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
;
_refine_diff_density_max         1.828
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     80
_refine_ls_number_reflns         1932
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0426
_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^)+(0.0970P)^2^+12.2888P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1394
_refine_ls_wR_factor_ref         0.1409
_reflns_number_gt                1811
_reflns_number_total             1932
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7dt03339g2.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      I4/mmm
_cod_database_code               7044294