Two CuxIy-based copper‒organic frameworks with multiple secondary building units (SBUs): structure, gas adsorption and impressive ability of I2 sorption and release
Jia, Mingwei; Li, Jiantang; Che, Songtian; Kan, Liang; Li, Guanghua; Liu, Yunling; Inorganic Chemistry Frontiers 6 (2019) 1261–; doi:10.1039/C9QI00233B

data_4350008
_publ_section_title
;
 Two CuxIy-based copper--organic frameworks with multiple secondary
 building units (SBUs): structure, gas adsorption and impressive ability
 of I2 sorption and release
;
_journal_issue                   5
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              1261
_journal_paper_doi               10.1039/C9QI00233B
_journal_volume                  6
_journal_year                    2019
_chemical_formula_sum            'C39 H74 Cu5 I4 N44 O16'
_chemical_formula_weight         2240.72
_space_group_crystal_system      orthorhombic
_space_group_IT_number           52
_space_group_name_Hall           '-P 2a 2bc'
_space_group_name_H-M_alt        'P n n a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-01-14 deposited with the CCDC.	2019-03-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.0169(9)
_cell_length_b                   25.2369(8)
_cell_length_c                   22.5220(6)
_cell_measurement_reflns_used    9932
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      2.71
_cell_volume                     14219.2(8)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            55543
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.692
_diffrn_reflns_theta_min         2.434
_exptl_absorpt_coefficient_mu    3.302
_exptl_crystal_colour            GREEN
_exptl_crystal_density_diffrn    2.093
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             8808
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.273
_refine_diff_density_min         -1.595
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     525
_refine_ls_number_reflns         13464
_refine_ls_number_restraints     94
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1089
_refine_ls_R_factor_gt           0.0674
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1414P)^2^+81.1064P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2005
_refine_ls_wR_factor_ref         0.2514
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8242
_reflns_number_total             13464
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9qi00233b2.cif
_cod_data_source_block           a_sq
_cod_database_code               4350008
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              20994
_shelx_hkl_checksum              17916
_shelx_fab_checksum              95409