Two heterovalent copper‒organic frameworks with multiple secondary building units: high performance for gas adsorption and separation and I2 sorption and release
Yao, Shuo; Sun, Xiaodong; Liu, Bing; Krishna, Rajamani; Li, Guanghua; Huo, Qisheng; Liu, Yunling; Journal of Materials Chemistry A 4 (2016) 15081–; doi:10.1039/C6TA05142A

data_7236342
_publ_section_title
;
 Two heterovalent copper--organic frameworks with multiple secondary
 building units: high performance for gas adsorption and separation and I2
 sorption and release
;
_journal_issue                   39
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              15081
_journal_paper_doi               10.1039/C6TA05142A
_journal_volume                  4
_journal_year                    2016
_chemical_formula_sum            'C123 H185 Cu7 I4 N25 O34'
_chemical_formula_weight         3510.34
_chemical_name_systematic        JLU-32
_space_group_IT_number           58
_space_group_name_Hall           '-P 2 2n'
_space_group_name_H-M_alt        'P n n m'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n n m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-06-04 deposited with the CCDC.
2016-09-05 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   34.9115(8)
_cell_length_b                   41.3131(9)
_cell_length_c                   28.9710(6)
_cell_measurement_reflns_used    8076
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.44
_cell_measurement_theta_min      2.24
_cell_volume                     41784.9(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  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  0.1228
_diffrn_reflns_av_sigmaI/netI    0.1086
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            272669
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         0.99
_exptl_absorpt_coefficient_mu    1.346
_exptl_absorpt_correction_T_max  0.7937
_exptl_absorpt_correction_T_min  0.7561
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.116
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             14280
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.654
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.836
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     878
_refine_ls_number_reflns         37874
_refine_ls_number_restraints     77
_refine_ls_restrained_S_all      0.844
_refine_ls_R_factor_all          0.1302
_refine_ls_R_factor_gt           0.0499
_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^)+(0.0609P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1173
_refine_ls_wR_factor_ref         0.1332
_reflns_number_gt                16586
_reflns_number_total             37874
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ta05142a2.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      Pnnm
_cod_database_code               7236342