A versatile CuII/CuImetal‒organic framework for selective sorption and heterogeneous catalysis
Ding, Yu-Jia; Zhang, Chun-Pei; Wang, Yong-Qing; Lin, Xiao-Ming; Zhu, Ximiao; Zhang, Da-Liang; Duan, Xian-Jian; Cai, Yue-Peng; CrystEngComm 17 (2015) 6693–; doi:10.1039/C5CE01041A

data_7221645
_publ_section_title
;
 A versatile CuII/CuImetal--organic framework for selective sorption and
 heterogeneous catalysis
;
_journal_issue                   35
_journal_name_full               CrystEngComm
_journal_page_first              6693
_journal_paper_doi               10.1039/C5CE01041A
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         '2(C10 H8 Cu3 I2 N4 O5), H2O'
_chemical_formula_sum            'C20 H18 Cu6 I4 N8 O11'
_chemical_formula_weight         1435.32
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-02-16 deposited with the CCDC.
2015-07-24 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                   7.6681(8)
_cell_length_b                   31.909(3)
_cell_length_c                   15.4268(16)
_cell_measurement_temperature    296(2)
_cell_volume                     3774.7(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0297
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21363
_diffrn_reflns_theta_full        27.94
_diffrn_reflns_theta_max         27.94
_diffrn_reflns_theta_min         1.84
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    6.650
_exptl_absorpt_correction_T_max  0.5560
_exptl_absorpt_correction_T_min  0.3497
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    2.526
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2672.0
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.816
_refine_diff_density_min         -1.019
_refine_diff_density_rms         0.168
_refine_ls_extinction_coef       0.00006(4)
_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     220
_refine_ls_number_reflns         4540
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0422
_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^)+(0.0437P)^2^+26.7612P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1080
_refine_ls_wR_factor_ref         0.1149
_reflns_number_gt                3414
_reflns_number_total             4540
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce01041a2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7221645.cif.'
_cod_original_sg_symbol_H-M      Pbcn
_cod_database_code               7221645